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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/WNV85-siRNA821-81408213/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WNV85-siRNA821-81408213/inputs/seq.fa: 2 curr_seq: _GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC_ curr_seq: _CAUAAGGCCCAACUGAAAAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAUUGAUCCUUUUCAGUUGGGCCUUAUGGUCGUGUUCUUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAAGAUCAGC chainId: B, chainSeq: CAUAAGGCCCAACUGAAAAGG 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 85 nucleotides chain B contains 21 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((((((((((((((((((....((.((((((((..(((.......((((....)))))))..)))))))).)).._ chain: 2: _)))))))))))))))))))))_ nucl1: 58, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 47, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 46, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 45, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 42, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 41, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 40, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 39, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 38, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 37, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 36, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 27, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 26, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 25, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 24, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 23, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 22, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 21, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 20, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 19, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 18, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 17, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 16, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 15, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 14, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 13, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 12, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_DIST_RNA) chem. 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: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_DIST_RNA) chem. 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: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (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: 1 Temperature: 1.050000 Total energy: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_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: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_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: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_DIST_RNA) chem. 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: 3238.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3238.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387861 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3668.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -818.059231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.059231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.998809 (E_RNA) where: Base-Base interactions energy: -564.079 where: short stacking energy: -229.288 Base-Backbone interact. energy: -0.010 local terms energy: -270.909980 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 16.940 (S_DIST_RNA) chem. 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: -724.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.127440 (E_RNA) where: Base-Base interactions energy: -476.484 where: short stacking energy: -195.638 Base-Backbone interact. energy: -1.547 local terms energy: -272.096116 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 25.789 (S_DIST_RNA) chem. 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: -690.002167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.002167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.333620 (E_RNA) where: Base-Base interactions energy: -457.493 where: short stacking energy: -179.250 Base-Backbone interact. energy: -0.277 local terms energy: -268.563311 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 36.331 (S_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: -800.712749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.712749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.017959 (E_RNA) where: Base-Base interactions energy: -567.780 where: short stacking energy: -209.984 Base-Backbone interact. energy: -1.058 local terms energy: -255.731083 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 22.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -823.511187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.511187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.369604 (E_RNA) where: Base-Base interactions energy: -586.486 where: short stacking energy: -220.217 Base-Backbone interact. energy: 0.155 local terms energy: -255.343336 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -68.349 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 15.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -820.655327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.655327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.309354 (E_RNA) where: Base-Base interactions energy: -585.719 where: short stacking energy: -234.959 Base-Backbone interact. energy: -2.351 local terms energy: -255.060099 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 19.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -780.659171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.659171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.866486 (E_RNA) where: Base-Base interactions energy: -548.837 where: short stacking energy: -218.034 Base-Backbone interact. energy: -0.704 local terms energy: -252.325525 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 21.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -701.865602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.865602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.405145 (E_RNA) where: Base-Base interactions energy: -477.148 where: short stacking energy: -149.577 Base-Backbone interact. energy: -1.266 local terms energy: -232.991221 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 9.540 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -672.572325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.572325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.279843 (E_RNA) where: Base-Base interactions energy: -462.667 where: short stacking energy: -164.559 Base-Backbone interact. energy: -2.544 local terms energy: -223.848834 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 15.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -679.842985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.842985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.269194 (E_RNA) where: Base-Base interactions energy: -477.400 where: short stacking energy: -204.866 Base-Backbone interact. energy: 4.519 local terms energy: -236.388180 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 29.426 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -925.664331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.664331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.347974 (E_RNA) where: Base-Base interactions energy: -641.818 where: short stacking energy: -247.074 Base-Backbone interact. energy: -1.146 local terms energy: -294.383780 where: bonds (distance) C4'-P energy: -66.395 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -886.182855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.182855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.343868 (E_RNA) where: Base-Base interactions energy: -619.150 where: short stacking energy: -251.847 Base-Backbone interact. energy: -1.109 local terms energy: -302.434388 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 35.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -910.951306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.951306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.542269 (E_RNA) where: Base-Base interactions energy: -643.891 where: short stacking energy: -237.774 Base-Backbone interact. energy: -0.861 local terms energy: -276.790409 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -936.175519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.987353 (E_RNA) where: Base-Base interactions energy: -666.543 where: short stacking energy: -261.714 Base-Backbone interact. energy: -0.711 local terms energy: -278.405916 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -843.957091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.957091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.657070 (E_RNA) where: Base-Base interactions energy: -620.123 where: short stacking energy: -214.808 Base-Backbone interact. energy: -1.176 local terms energy: -237.131928 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -868.296448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.296448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.529047 (E_RNA) where: Base-Base interactions energy: -607.390 where: short stacking energy: -238.048 Base-Backbone interact. energy: 3.343 local terms energy: -270.481390 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -849.818102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.818102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.604577 (E_RNA) where: Base-Base interactions energy: -625.986 where: short stacking energy: -232.352 Base-Backbone interact. energy: -0.828 local terms energy: -241.789845 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 18.786 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -794.821686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.821686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.395321 (E_RNA) where: Base-Base interactions energy: -566.505 where: short stacking energy: -206.599 Base-Backbone interact. energy: -1.195 local terms energy: -240.694946 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 13.574 (S_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: -733.517278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.517278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.949981 (E_RNA) where: Base-Base interactions energy: -499.934 where: short stacking energy: -205.487 Base-Backbone interact. energy: -0.713 local terms energy: -251.334944 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 18.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -749.958088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.958088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.415456 (E_RNA) where: Base-Base interactions energy: -531.405 where: short stacking energy: -213.817 Base-Backbone interact. energy: 1.808 local terms energy: -249.540470 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 28.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -936.137374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.137374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.510792 (E_RNA) where: Base-Base interactions energy: -679.078 where: short stacking energy: -258.944 Base-Backbone interact. energy: 0.705 local terms energy: -284.138146 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 26.373 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -901.258892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.258892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.751638 (E_RNA) where: Base-Base interactions energy: -635.578 where: short stacking energy: -223.713 Base-Backbone interact. energy: -1.934 local terms energy: -272.240165 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 8.493 (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: 4 Temperature: 1.000000 Total energy: -984.638494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.366502 (E_RNA) where: Base-Base interactions energy: -720.089 where: short stacking energy: -264.344 Base-Backbone interact. energy: 0.997 local terms energy: -280.274651 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 14.728 (S_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: -927.514237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.514237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.474817 (E_RNA) where: Base-Base interactions energy: -664.462 where: short stacking energy: -253.309 Base-Backbone interact. energy: -0.197 local terms energy: -277.285186 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -945.065383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.784747 (E_RNA) where: Base-Base interactions energy: -656.345 where: short stacking energy: -254.038 Base-Backbone interact. energy: 1.227 local terms energy: -303.666751 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 13.719 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -838.365078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.365078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.425328 (E_RNA) where: Base-Base interactions energy: -587.314 where: short stacking energy: -220.334 Base-Backbone interact. energy: -2.209 local terms energy: -263.257353 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -874.757004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.757004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.495992 (E_RNA) where: Base-Base interactions energy: -617.953 where: short stacking energy: -241.809 Base-Backbone interact. energy: -0.682 local terms energy: -268.519968 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -817.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.907545 (E_RNA) where: Base-Base interactions energy: -573.571 where: short stacking energy: -241.374 Base-Backbone interact. energy: -0.204 local terms energy: -263.132228 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 19.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -823.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.269317 (E_RNA) where: Base-Base interactions energy: -569.732 where: short stacking energy: -220.176 Base-Backbone interact. energy: 0.661 local terms energy: -268.272989 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -798.952749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.952749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.978780 (E_RNA) where: Base-Base interactions energy: -564.698 where: short stacking energy: -224.241 Base-Backbone interact. energy: 0.685 local terms energy: -249.966263 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 15.026 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -964.471185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.471185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.735068 (E_RNA) where: Base-Base interactions energy: -695.517 where: short stacking energy: -290.842 Base-Backbone interact. energy: -2.169 local terms energy: -302.048805 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 35.264 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1047.551021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.551021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.838799 (E_RNA) where: Base-Base interactions energy: -742.355 where: short stacking energy: -284.877 Base-Backbone interact. energy: -1.821 local terms energy: -313.128874 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -886.183152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.183152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.316504 (E_RNA) where: Base-Base interactions energy: -633.554 where: short stacking energy: -230.453 Base-Backbone interact. energy: -0.639 local terms energy: -264.233120 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -70.848 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 11.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1006.681079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.681079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.344786 (E_RNA) where: Base-Base interactions energy: -702.151 where: short stacking energy: -288.491 Base-Backbone interact. energy: -0.563 local terms energy: -312.630704 where: bonds (distance) C4'-P energy: -63.782 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: 8.664 (S_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: -930.939633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.939633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.299935 (E_RNA) where: Base-Base interactions energy: -672.351 where: short stacking energy: -261.271 Base-Backbone interact. energy: -0.439 local terms energy: -270.509872 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. 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: -888.794796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.794796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.888855 (E_RNA) where: Base-Base interactions energy: -606.596 where: short stacking energy: -248.679 Base-Backbone interact. energy: -0.507 local terms energy: -297.785463 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: 16.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -811.326508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.326508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.246863 (E_RNA) where: Base-Base interactions energy: -587.265 where: short stacking energy: -218.016 Base-Backbone interact. energy: -0.875 local terms energy: -245.106846 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 21.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -904.878892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.878892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.088351 (E_RNA) where: Base-Base interactions energy: -643.499 where: short stacking energy: -255.138 Base-Backbone interact. energy: 0.253 local terms energy: -273.842761 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 12.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -894.561828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.561828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.514209 (E_RNA) where: Base-Base interactions energy: -628.360 where: short stacking energy: -257.919 Base-Backbone interact. energy: 4.029 local terms energy: -283.183455 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -851.693573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.693573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.837349 (E_RNA) where: Base-Base interactions energy: -604.809 where: short stacking energy: -226.547 Base-Backbone interact. energy: -0.296 local terms energy: -258.731876 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 12.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1054.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.347818 (E_RNA) where: Base-Base interactions energy: -748.130 where: short stacking energy: -267.836 Base-Backbone interact. energy: -0.645 local terms energy: -313.469490 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -939.739910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.739910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.753752 (E_RNA) where: Base-Base interactions energy: -678.169 where: short stacking energy: -277.692 Base-Backbone interact. energy: -1.579 local terms energy: -294.006504 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -70.343 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 34.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1064.215292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.215292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.369361 (E_RNA) where: Base-Base interactions energy: -736.378 where: short stacking energy: -307.179 Base-Backbone interact. energy: -2.951 local terms energy: -330.040479 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. 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: -912.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.717859 (E_RNA) where: Base-Base interactions energy: -638.717 where: short stacking energy: -244.659 Base-Backbone interact. energy: 0.856 local terms energy: -287.856396 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -950.975956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.975956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.295626 (E_RNA) where: Base-Base interactions energy: -670.062 where: short stacking energy: -276.378 Base-Backbone interact. energy: -1.853 local terms energy: -292.380379 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 13.320 (S_DIST_RNA) chem. 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: -957.826868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.826868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.686051 (E_RNA) where: Base-Base interactions energy: -677.392 where: short stacking energy: -261.302 Base-Backbone interact. energy: -2.376 local terms energy: -284.918046 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -950.771238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.771238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.937478 (E_RNA) where: Base-Base interactions energy: -670.033 where: short stacking energy: -263.814 Base-Backbone interact. energy: -2.128 local terms energy: -283.674104 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -836.425870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.425870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.506083 (E_RNA) where: Base-Base interactions energy: -604.470 where: short stacking energy: -229.042 Base-Backbone interact. energy: -2.028 local terms energy: -250.008740 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 20.080 (S_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: -879.720682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.720682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.292013 (E_RNA) where: Base-Base interactions energy: -628.217 where: short stacking energy: -238.794 Base-Backbone interact. energy: -1.341 local terms energy: -269.733307 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 19.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -902.057474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.057474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.488489 (E_RNA) where: Base-Base interactions energy: -651.124 where: short stacking energy: -251.357 Base-Backbone interact. energy: -0.469 local terms energy: -259.270290 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1076.774563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.774563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.774578 (E_RNA) where: Base-Base interactions energy: -768.074 where: short stacking energy: -281.856 Base-Backbone interact. energy: -0.888 local terms energy: -316.811937 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1083.217861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.217861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.610836 (E_RNA) where: Base-Base interactions energy: -758.800 where: short stacking energy: -303.812 Base-Backbone interact. energy: -1.781 local terms energy: -328.030330 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1003.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.555148 (E_RNA) where: Base-Base interactions energy: -736.847 where: short stacking energy: -267.876 Base-Backbone interact. energy: -1.684 local terms energy: -296.024295 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 31.014 (S_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: -979.679773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.573904 (E_RNA) where: Base-Base interactions energy: -702.319 where: short stacking energy: -291.171 Base-Backbone interact. energy: -2.142 local terms energy: -288.112585 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 12.894 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -903.237712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.237712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.534503 (E_RNA) where: Base-Base interactions energy: -616.243 where: short stacking energy: -260.851 Base-Backbone interact. energy: -0.636 local terms energy: -299.655992 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1000.696240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.696240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.372298 (E_RNA) where: Base-Base interactions energy: -716.722 where: short stacking energy: -277.091 Base-Backbone interact. energy: -0.774 local terms energy: -291.876777 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -86.604 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. 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: -928.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.956739 (E_RNA) where: Base-Base interactions energy: -671.604 where: short stacking energy: -248.897 Base-Backbone interact. energy: -1.493 local terms energy: -268.324219 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -900.204258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.204258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.117804 (E_RNA) where: Base-Base interactions energy: -665.942 where: short stacking energy: -270.554 Base-Backbone interact. energy: -1.082 local terms energy: -245.093298 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 11.914 (S_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: -912.845634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.845634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.194081 (E_RNA) where: Base-Base interactions energy: -641.295 where: short stacking energy: -265.940 Base-Backbone interact. energy: -1.936 local terms energy: -285.963176 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: 16.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -895.576752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.576752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.788065 (E_RNA) where: Base-Base interactions energy: -651.446 where: short stacking energy: -243.903 Base-Backbone interact. energy: -1.696 local terms energy: -251.645882 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 9.211 (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: 8 Temperature: 0.900000 Total energy: -1129.645801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.645801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.872030 (E_RNA) where: Base-Base interactions energy: -789.176 where: short stacking energy: -306.382 Base-Backbone interact. energy: 3.227 local terms energy: -348.923417 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -79.931 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -85.660 Dist. restrs. and SS energy: 5.226 (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: 8 Temperature: 0.950000 Total energy: -1053.147261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.147261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.994719 (E_RNA) where: Base-Base interactions energy: -747.190 where: short stacking energy: -276.987 Base-Backbone interact. energy: -2.363 local terms energy: -312.441639 where: bonds (distance) C4'-P energy: -66.582 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. 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: -1017.436896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.436896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.439622 (E_RNA) where: Base-Base interactions energy: -717.569 where: short stacking energy: -311.097 Base-Backbone interact. energy: -1.473 local terms energy: -307.398143 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -82.239 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -967.952894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.952894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.044625 (E_RNA) where: Base-Base interactions energy: -716.517 where: short stacking energy: -269.409 Base-Backbone interact. energy: -0.118 local terms energy: -282.409947 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -74.675 Dist. restrs. and SS energy: 31.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1045.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.978541 (E_RNA) where: Base-Base interactions energy: -746.778 where: short stacking energy: -295.380 Base-Backbone interact. energy: -1.224 local terms energy: -303.977040 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -80.985 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. 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: -957.481879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.481879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.782568 (E_RNA) where: Base-Base interactions energy: -663.797 where: short stacking energy: -245.838 Base-Backbone interact. energy: -1.019 local terms energy: -296.966265 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -80.269 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. 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: -942.489378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.489378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.753268 (E_RNA) where: Base-Base interactions energy: -673.165 where: short stacking energy: -267.141 Base-Backbone interact. energy: -0.335 local terms energy: -282.253560 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: 13.264 (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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -970.535749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.535749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.393769 (E_RNA) where: Base-Base interactions energy: -679.488 where: short stacking energy: -273.032 Base-Backbone interact. energy: -1.088 local terms energy: -304.818021 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 14.858 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -949.202014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.202014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.252340 (E_RNA) where: Base-Base interactions energy: -671.558 where: short stacking energy: -263.928 Base-Backbone interact. energy: -0.726 local terms energy: -283.967693 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -905.393007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.393007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.689204 (E_RNA) where: Base-Base interactions energy: -666.344 where: short stacking energy: -258.679 Base-Backbone interact. energy: -0.640 local terms energy: -250.705164 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 12.296 (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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1153.253133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.253133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.504400 (E_RNA) where: Base-Base interactions energy: -820.547 where: short stacking energy: -311.946 Base-Backbone interact. energy: -0.283 local terms energy: -335.675207 where: bonds (distance) C4'-P energy: -71.312 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -91.080 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1058.653037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.653037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.147212 (E_RNA) where: Base-Base interactions energy: -758.982 where: short stacking energy: -292.469 Base-Backbone interact. energy: -1.016 local terms energy: -310.261206 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1039.686515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.686515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.814076 (E_RNA) where: Base-Base interactions energy: -733.797 where: short stacking energy: -301.345 Base-Backbone interact. energy: -2.286 local terms energy: -309.731409 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1099.976888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.976888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.331874 (E_RNA) where: Base-Base interactions energy: -770.314 where: short stacking energy: -308.453 Base-Backbone interact. energy: -2.717 local terms energy: -332.300402 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -88.853 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -949.092563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.092563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.430855 (E_RNA) where: Base-Base interactions energy: -679.650 where: short stacking energy: -246.681 Base-Backbone interact. energy: 1.177 local terms energy: -302.957219 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -74.211 Dist. restrs. and SS energy: 32.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -962.508088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.508088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.740437 (E_RNA) where: Base-Base interactions energy: -681.767 where: short stacking energy: -261.458 Base-Backbone interact. energy: 0.125 local terms energy: -289.098821 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -953.186846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.186846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.363167 (E_RNA) where: Base-Base interactions energy: -681.383 where: short stacking energy: -274.447 Base-Backbone interact. energy: -0.447 local terms energy: -284.533687 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 13.176 (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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -995.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.898664 (E_RNA) where: Base-Base interactions energy: -722.111 where: short stacking energy: -277.322 Base-Backbone interact. energy: -1.957 local terms energy: -277.831088 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -84.675 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -976.002246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.002246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.949313 (E_RNA) where: Base-Base interactions energy: -676.152 where: short stacking energy: -268.768 Base-Backbone interact. energy: 0.205 local terms energy: -305.001770 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -79.428 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -890.609799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.609799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.786004 (E_RNA) where: Base-Base interactions energy: -637.457 where: short stacking energy: -242.365 Base-Backbone interact. energy: 0.230 local terms energy: -266.558557 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 13.176 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1149.894514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.894514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.642381 (E_RNA) where: Base-Base interactions energy: -819.906 where: short stacking energy: -316.104 Base-Backbone interact. energy: -0.421 local terms energy: -332.315511 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -59.685 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -87.203 Dist. restrs. and SS energy: 2.748 (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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1056.140446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.140446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.135500 (E_RNA) where: Base-Base interactions energy: -760.225 where: short stacking energy: -288.012 Base-Backbone interact. energy: 1.954 local terms energy: -306.864540 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 8.995 (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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1124.816120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.816120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.112405 (E_RNA) where: Base-Base interactions energy: -791.103 where: short stacking energy: -330.872 Base-Backbone interact. energy: -1.024 local terms energy: -339.985437 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -92.897 Dist. restrs. and SS energy: 7.296 (S_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: 10 Temperature: 1.050000 Total energy: -1022.762790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.762790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.360784 (E_RNA) where: Base-Base interactions energy: -705.971 where: short stacking energy: -288.689 Base-Backbone interact. energy: 0.924 local terms energy: -327.313869 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -69.499 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -81.975 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1048.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.004015 (E_RNA) where: Base-Base interactions energy: -739.483 where: short stacking energy: -293.348 Base-Backbone interact. energy: 1.139 local terms energy: -316.659347 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -82.009 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -958.881340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.881340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.987547 (E_RNA) where: Base-Base interactions energy: -699.998 where: short stacking energy: -273.121 Base-Backbone interact. energy: 1.103 local terms energy: -291.092389 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -75.534 Dist. restrs. and SS energy: 31.106 (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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1005.643912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.643912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.136511 (E_RNA) where: Base-Base interactions energy: -717.112 where: short stacking energy: -280.107 Base-Backbone interact. energy: -1.242 local terms energy: -294.782686 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -948.370433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.370433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.736084 (E_RNA) where: Base-Base interactions energy: -693.136 where: short stacking energy: -278.540 Base-Backbone interact. energy: -2.493 local terms energy: -270.005326 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 15.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1006.026780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.026780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.533291 (E_RNA) where: Base-Base interactions energy: -708.763 where: short stacking energy: -297.193 Base-Backbone interact. energy: 0.098 local terms energy: -305.868382 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 8.507 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -921.050769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.050769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.047572 (E_RNA) where: Base-Base interactions energy: -670.784 where: short stacking energy: -265.668 Base-Backbone interact. energy: 5.545 local terms energy: -270.808208 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: 14.997 (S_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: 11 Temperature: 0.900000 Total energy: -1154.228986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.228986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.850871 (E_RNA) where: Base-Base interactions energy: -818.517 where: short stacking energy: -333.705 Base-Backbone interact. energy: -0.826 local terms energy: -340.507521 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -68.510 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -101.501 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1158.422587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.422587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.896721 (E_RNA) where: Base-Base interactions energy: -825.899 where: short stacking energy: -348.560 Base-Backbone interact. energy: -0.858 local terms energy: -337.139307 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -98.747 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1045.279541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.279541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.940732 (E_RNA) where: Base-Base interactions energy: -768.030 where: short stacking energy: -278.390 Base-Backbone interact. energy: 4.250 local terms energy: -291.160863 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1089.910897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.910897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.190123 (E_RNA) where: Base-Base interactions energy: -762.936 where: short stacking energy: -315.109 Base-Backbone interact. energy: 1.241 local terms energy: -337.495214 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -82.361 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -92.326 Dist. restrs. and SS energy: 9.279 (S_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: 11 Temperature: 1.100000 Total energy: -1031.239524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.239524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.362191 (E_RNA) where: Base-Base interactions energy: -747.263 where: short stacking energy: -296.583 Base-Backbone interact. energy: 1.723 local terms energy: -297.821989 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1030.911912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.911912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.475169 (E_RNA) where: Base-Base interactions energy: -730.141 where: short stacking energy: -287.539 Base-Backbone interact. energy: -0.309 local terms energy: -306.025519 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -81.104 Dist. restrs. and SS energy: 5.563 (S_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: 11 Temperature: 1.200000 Total energy: -916.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.405049 (E_RNA) where: Base-Base interactions energy: -674.612 where: short stacking energy: -282.195 Base-Backbone interact. energy: 1.201 local terms energy: -283.710811 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 39.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1029.202157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.202157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.414569 (E_RNA) where: Base-Base interactions energy: -739.647 where: short stacking energy: -301.301 Base-Backbone interact. energy: 1.427 local terms energy: -299.194706 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -899.418044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.418044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.110863 (E_RNA) where: Base-Base interactions energy: -633.720 where: short stacking energy: -245.726 Base-Backbone interact. energy: -1.263 local terms energy: -275.422537 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -67.778 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -894.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.117395 (E_RNA) where: Base-Base interactions energy: -653.661 where: short stacking energy: -254.781 Base-Backbone interact. energy: -1.500 local terms energy: -259.956840 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -74.472 Dist. restrs. and SS energy: 20.650 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1171.330476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.330476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.459133 (E_RNA) where: Base-Base interactions energy: -813.877 where: short stacking energy: -336.149 Base-Backbone interact. energy: -0.767 local terms energy: -362.815780 where: bonds (distance) C4'-P energy: -70.559 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -100.039 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1152.974518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.974518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.858542 (E_RNA) where: Base-Base interactions energy: -812.623 where: short stacking energy: -321.143 Base-Backbone interact. energy: -1.229 local terms energy: -348.006251 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -93.543 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1113.215860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.215860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.990347 (E_RNA) where: Base-Base interactions energy: -783.379 where: short stacking energy: -326.070 Base-Backbone interact. energy: -0.522 local terms energy: -338.089480 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -96.012 Dist. restrs. and SS energy: 8.774 (S_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: -1037.482114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.482114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.133061 (E_RNA) where: Base-Base interactions energy: -742.601 where: short stacking energy: -280.217 Base-Backbone interact. energy: -0.311 local terms energy: -302.220486 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -71.711 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: 7.651 (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: 12 Temperature: 1.100000 Total energy: -1033.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.133968 (E_RNA) where: Base-Base interactions energy: -745.564 where: short stacking energy: -292.899 Base-Backbone interact. energy: -0.729 local terms energy: -293.841031 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -84.267 Dist. restrs. and SS energy: 6.615 (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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1059.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.558740 (E_RNA) where: Base-Base interactions energy: -751.164 where: short stacking energy: -302.106 Base-Backbone interact. energy: 1.263 local terms energy: -316.657070 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -84.706 Dist. restrs. and SS energy: 6.879 (S_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: 12 Temperature: 1.200000 Total energy: -1061.391013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.799149 (E_RNA) where: Base-Base interactions energy: -753.217 where: short stacking energy: -304.822 Base-Backbone interact. energy: -0.736 local terms energy: -314.845780 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -92.582 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -898.891840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.891840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.007107 (E_RNA) where: Base-Base interactions energy: -644.831 where: short stacking energy: -253.048 Base-Backbone interact. energy: -0.414 local terms energy: -282.762058 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 29.115 (S_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: 12 Temperature: 1.300000 Total energy: -953.159138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.159138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.794522 (E_RNA) where: Base-Base interactions energy: -665.371 where: short stacking energy: -273.173 Base-Backbone interact. energy: 0.925 local terms energy: -302.348729 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -80.955 Dist. restrs. and SS energy: 13.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -890.996264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.996264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.154617 (E_RNA) where: Base-Base interactions energy: -647.317 where: short stacking energy: -253.458 Base-Backbone interact. energy: -0.529 local terms energy: -259.560100 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1161.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.930720 (E_RNA) where: Base-Base interactions energy: -817.355 where: short stacking energy: -331.409 Base-Backbone interact. energy: -1.100 local terms energy: -348.475949 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -94.324 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1158.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.199751 (E_RNA) where: Base-Base interactions energy: -835.592 where: short stacking energy: -325.157 Base-Backbone interact. energy: -3.066 local terms energy: -326.541673 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -95.477 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1104.730683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.730683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.534836 (E_RNA) where: Base-Base interactions energy: -781.535 where: short stacking energy: -311.200 Base-Backbone interact. energy: -0.607 local terms energy: -331.393077 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -92.815 Dist. restrs. and SS energy: 8.804 (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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1041.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.213591 (E_RNA) where: Base-Base interactions energy: -734.520 where: short stacking energy: -308.648 Base-Backbone interact. energy: 1.946 local terms energy: -321.640071 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -83.328 Dist. restrs. and SS energy: 12.260 (S_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: 13 Temperature: 1.100000 Total energy: -1056.739867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.739867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.813888 (E_RNA) where: Base-Base interactions energy: -760.738 where: short stacking energy: -296.123 Base-Backbone interact. energy: 0.378 local terms energy: -301.454690 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -80.848 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1104.304410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.304410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.614645 (E_RNA) where: Base-Base interactions energy: -802.863 where: short stacking energy: -332.177 Base-Backbone interact. energy: 0.415 local terms energy: -305.166921 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -98.403 Dist. restrs. and SS energy: 3.310 (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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1050.292387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.292387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.967130 (E_RNA) where: Base-Base interactions energy: -764.020 where: short stacking energy: -299.085 Base-Backbone interact. energy: 1.746 local terms energy: -293.693280 where: bonds (distance) C4'-P energy: -60.069 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -83.229 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -987.635283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.635283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.255077 (E_RNA) where: Base-Base interactions energy: -704.412 where: short stacking energy: -278.635 Base-Backbone interact. energy: -0.832 local terms energy: -295.010606 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -70.690 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -79.286 Dist. restrs. and SS energy: 12.620 (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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -881.273137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.273137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.879616 (E_RNA) where: Base-Base interactions energy: -640.624 where: short stacking energy: -248.643 Base-Backbone interact. energy: -0.305 local terms energy: -285.950592 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 45.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -893.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.454269 (E_RNA) where: Base-Base interactions energy: -634.577 where: short stacking energy: -231.278 Base-Backbone interact. energy: -1.302 local terms energy: -274.576124 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: 16.606 (S_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: 14 Temperature: 0.900000 Total energy: -1164.335433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.335433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.267908 (E_RNA) where: Base-Base interactions energy: -814.912 where: short stacking energy: -330.942 Base-Backbone interact. energy: 0.277 local terms energy: -354.633550 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -74.197 flat angles C4'-P-C4' energy: -79.531 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -87.891 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1155.189660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.189660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.080795 (E_RNA) where: Base-Base interactions energy: -823.957 where: short stacking energy: -325.788 Base-Backbone interact. energy: -0.260 local terms energy: -338.864226 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: 7.891 (S_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: 14 Temperature: 1.000000 Total energy: -1099.623600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.788138 (E_RNA) where: Base-Base interactions energy: -786.881 where: short stacking energy: -309.984 Base-Backbone interact. energy: -1.637 local terms energy: -320.270630 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -87.038 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1065.969862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.969862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.009662 (E_RNA) where: Base-Base interactions energy: -763.626 where: short stacking energy: -305.080 Base-Backbone interact. energy: -0.868 local terms energy: -314.515111 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: 13.040 (S_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: 14 Temperature: 1.100000 Total energy: -1112.944788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.944788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.774951 (E_RNA) where: Base-Base interactions energy: -793.867 where: short stacking energy: -336.534 Base-Backbone interact. energy: -0.678 local terms energy: -325.229747 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -92.294 Dist. restrs. and SS energy: 6.830 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -990.573351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.573351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.794315 (E_RNA) where: Base-Base interactions energy: -727.157 where: short stacking energy: -288.609 Base-Backbone interact. energy: -0.746 local terms energy: -271.890888 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1067.527092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.527092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.443087 (E_RNA) where: Base-Base interactions energy: -762.973 where: short stacking energy: -295.614 Base-Backbone interact. energy: -1.528 local terms energy: -305.942740 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -92.665 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -977.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.116806 (E_RNA) where: Base-Base interactions energy: -709.619 where: short stacking energy: -288.452 Base-Backbone interact. energy: -0.839 local terms energy: -280.658871 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -81.709 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -881.434066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.434066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.993348 (E_RNA) where: Base-Base interactions energy: -647.597 where: short stacking energy: -251.340 Base-Backbone interact. energy: -1.599 local terms energy: -269.797577 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 37.559 (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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -864.403578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.403578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.865525 (E_RNA) where: Base-Base interactions energy: -632.583 where: short stacking energy: -242.102 Base-Backbone interact. energy: -1.300 local terms energy: -245.506952 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1167.054157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.054157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.691954 (E_RNA) where: Base-Base interactions energy: -811.138 where: short stacking energy: -336.377 Base-Backbone interact. energy: -0.184 local terms energy: -360.370087 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -85.534 flat angles C4'-P-C4' energy: -72.578 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -94.619 Dist. restrs. and SS energy: 4.638 (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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1163.688139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.688139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.300774 (E_RNA) where: Base-Base interactions energy: -823.462 where: short stacking energy: -357.732 Base-Backbone interact. energy: -1.311 local terms energy: -350.528238 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -73.344 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -101.038 Dist. restrs. and SS energy: 11.613 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1145.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.003960 (E_RNA) where: Base-Base interactions energy: -823.058 where: short stacking energy: -331.276 Base-Backbone interact. energy: -1.994 local terms energy: -328.952279 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -92.489 Dist. restrs. and SS energy: 8.337 (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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1153.548251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.548251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.909759 (E_RNA) where: Base-Base interactions energy: -815.006 where: short stacking energy: -323.623 Base-Backbone interact. energy: -0.912 local terms energy: -340.991402 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -92.482 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1060.606156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.606156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.686286 (E_RNA) where: Base-Base interactions energy: -752.392 where: short stacking energy: -294.184 Base-Backbone interact. energy: 1.365 local terms energy: -312.659147 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -79.406 Dist. restrs. and SS energy: 3.080 (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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1129.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.243090 (E_RNA) where: Base-Base interactions energy: -803.133 where: short stacking energy: -318.144 Base-Backbone interact. energy: -0.298 local terms energy: -328.811388 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -92.653 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1027.525732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.525732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.920566 (E_RNA) where: Base-Base interactions energy: -713.576 where: short stacking energy: -290.114 Base-Backbone interact. energy: -0.621 local terms energy: -318.723207 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -78.758 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -952.364458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.364458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.725416 (E_RNA) where: Base-Base interactions energy: -705.300 where: short stacking energy: -285.019 Base-Backbone interact. energy: 0.874 local terms energy: -256.299109 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -915.090161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.090161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.137348 (E_RNA) where: Base-Base interactions energy: -662.529 where: short stacking energy: -250.071 Base-Backbone interact. energy: 2.763 local terms energy: -284.372003 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 29.047 (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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -852.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.898583 (E_RNA) where: Base-Base interactions energy: -594.950 where: short stacking energy: -237.530 Base-Backbone interact. energy: -0.474 local terms energy: -275.474357 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: 18.615 (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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1172.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.072893 (E_RNA) where: Base-Base interactions energy: -833.993 where: short stacking energy: -337.846 Base-Backbone interact. energy: -1.344 local terms energy: -344.736112 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -93.481 Dist. restrs. and SS energy: 7.281 (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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1128.760005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.760005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.329323 (E_RNA) where: Base-Base interactions energy: -786.843 where: short stacking energy: -310.602 Base-Backbone interact. energy: -0.945 local terms energy: -347.541219 where: bonds (distance) C4'-P energy: -67.387 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1143.893090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.893090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.551772 (E_RNA) where: Base-Base interactions energy: -821.456 where: short stacking energy: -335.737 Base-Backbone interact. energy: -1.870 local terms energy: -331.226179 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 10.659 (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: 16 Temperature: 1.050000 Total energy: -1141.422607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.422607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.004203 (E_RNA) where: Base-Base interactions energy: -802.900 where: short stacking energy: -319.475 Base-Backbone interact. energy: 0.450 local terms energy: -345.553843 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -50.091 tors. eta vs tors. theta energy: -95.936 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1089.411334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.411334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.776398 (E_RNA) where: Base-Base interactions energy: -777.616 where: short stacking energy: -296.458 Base-Backbone interact. energy: -0.964 local terms energy: -314.196568 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -71.301 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: 3.365 (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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1099.393969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.835050 (E_RNA) where: Base-Base interactions energy: -798.271 where: short stacking energy: -314.071 Base-Backbone interact. energy: -0.809 local terms energy: -302.754450 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -94.025 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -996.502700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.502700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.721806 (E_RNA) where: Base-Base interactions energy: -676.554 where: short stacking energy: -260.760 Base-Backbone interact. energy: -0.658 local terms energy: -324.510583 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1015.358942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.358942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.813496 (E_RNA) where: Base-Base interactions energy: -739.894 where: short stacking energy: -303.118 Base-Backbone interact. energy: 2.725 local terms energy: -286.644632 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 8.455 (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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -879.463985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.463985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.559724 (E_RNA) where: Base-Base interactions energy: -632.671 where: short stacking energy: -233.842 Base-Backbone interact. energy: -1.516 local terms energy: -273.372359 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 28.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -849.400611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.711926 (E_RNA) where: Base-Base interactions energy: -610.693 where: short stacking energy: -221.092 Base-Backbone interact. energy: -0.278 local terms energy: -255.741111 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 17.311 (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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1191.116197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.116197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.646325 (E_RNA) where: Base-Base interactions energy: -842.922 where: short stacking energy: -338.161 Base-Backbone interact. energy: -1.160 local terms energy: -353.564381 where: bonds (distance) C4'-P energy: -68.817 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -77.367 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -101.459 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1206.994967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.497011 (E_RNA) where: Base-Base interactions energy: -858.996 where: short stacking energy: -349.611 Base-Backbone interact. energy: -1.023 local terms energy: -355.478677 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -95.434 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1128.875870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.875870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.276864 (E_RNA) where: Base-Base interactions energy: -797.441 where: short stacking energy: -321.710 Base-Backbone interact. energy: -0.070 local terms energy: -335.765605 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -90.252 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1135.471383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.471383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.908575 (E_RNA) where: Base-Base interactions energy: -805.803 where: short stacking energy: -309.757 Base-Backbone interact. energy: -0.930 local terms energy: -333.175307 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -95.024 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1120.929222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.929222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.545073 (E_RNA) where: Base-Base interactions energy: -802.886 where: short stacking energy: -334.043 Base-Backbone interact. energy: 0.128 local terms energy: -329.786149 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -78.171 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -99.587 Dist. restrs. and SS energy: 11.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1124.574671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.574671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.452675 (E_RNA) where: Base-Base interactions energy: -806.947 where: short stacking energy: -313.790 Base-Backbone interact. energy: -0.663 local terms energy: -319.842083 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -92.114 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: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1016.375629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.375629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.820582 (E_RNA) where: Base-Base interactions energy: -722.949 where: short stacking energy: -279.615 Base-Backbone interact. energy: -0.641 local terms energy: -304.230665 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -81.989 Dist. restrs. and SS energy: 11.445 (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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1021.793355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.793355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.484605 (E_RNA) where: Base-Base interactions energy: -736.154 where: short stacking energy: -292.899 Base-Backbone interact. energy: 2.713 local terms energy: -300.044003 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -899.869687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.869687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.401854 (E_RNA) where: Base-Base interactions energy: -672.404 where: short stacking energy: -269.873 Base-Backbone interact. energy: 0.484 local terms energy: -256.482557 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 28.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -833.199795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.199795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.172172 (E_RNA) where: Base-Base interactions energy: -590.414 where: short stacking energy: -228.818 Base-Backbone interact. energy: -2.292 local terms energy: -265.686171 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 24.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1228.021359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.021359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.445166 (E_RNA) where: Base-Base interactions energy: -872.046 where: short stacking energy: -347.602 Base-Backbone interact. energy: -1.273 local terms energy: -363.125749 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -102.073 Dist. restrs. and SS energy: 8.424 (S_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: 18 Temperature: 0.950000 Total energy: -1178.539072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.539072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.634555 (E_RNA) where: Base-Base interactions energy: -829.621 where: short stacking energy: -330.194 Base-Backbone interact. energy: -1.122 local terms energy: -354.891659 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -95.452 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1185.646094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.646094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.626334 (E_RNA) where: Base-Base interactions energy: -835.292 where: short stacking energy: -320.458 Base-Backbone interact. energy: -0.866 local terms energy: -351.468461 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -94.410 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1148.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.286184 (E_RNA) where: Base-Base interactions energy: -810.262 where: short stacking energy: -326.684 Base-Backbone interact. energy: 0.245 local terms energy: -341.269176 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -88.258 Dist. restrs. and SS energy: 2.893 (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: 18 Temperature: 1.100000 Total energy: -1151.431568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.851948 (E_RNA) where: Base-Base interactions energy: -821.020 where: short stacking energy: -331.342 Base-Backbone interact. energy: -0.716 local terms energy: -332.116102 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -97.206 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1109.840843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.840843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.892526 (E_RNA) where: Base-Base interactions energy: -791.784 where: short stacking energy: -333.457 Base-Backbone interact. energy: -0.420 local terms energy: -326.688779 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -97.910 Dist. restrs. and SS energy: 9.052 (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: 18 Temperature: 1.200000 Total energy: -1018.595124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.595124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.595445 (E_RNA) where: Base-Base interactions energy: -732.663 where: short stacking energy: -286.528 Base-Backbone interact. energy: -0.785 local terms energy: -291.147638 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -69.412 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: 6.000 (S_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: 18 Temperature: 1.250000 Total energy: -1043.386316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.386316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.132165 (E_RNA) where: Base-Base interactions energy: -725.565 where: short stacking energy: -300.823 Base-Backbone interact. energy: -1.013 local terms energy: -327.554244 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -83.936 Dist. restrs. and SS energy: 10.746 (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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -892.125466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.125466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.126765 (E_RNA) where: Base-Base interactions energy: -648.434 where: short stacking energy: -243.717 Base-Backbone interact. energy: -0.638 local terms energy: -269.055001 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 26.001 (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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -910.361487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.361487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.831765 (E_RNA) where: Base-Base interactions energy: -651.213 where: short stacking energy: -250.398 Base-Backbone interact. energy: 0.163 local terms energy: -274.911954 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: 15.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1215.622360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.383647 (E_RNA) where: Base-Base interactions energy: -855.726 where: short stacking energy: -365.872 Base-Backbone interact. energy: 0.414 local terms energy: -371.071292 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -76.576 flat angles C4'-P-C4' energy: -79.634 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1233.845515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.845515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.026066 (E_RNA) where: Base-Base interactions energy: -877.251 where: short stacking energy: -355.995 Base-Backbone interact. energy: -1.172 local terms energy: -357.602525 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -74.621 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -105.711 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1146.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.588262 (E_RNA) where: Base-Base interactions energy: -821.294 where: short stacking energy: -344.189 Base-Backbone interact. energy: 0.507 local terms energy: -332.800491 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -99.975 Dist. restrs. and SS energy: 7.577 (S_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: 19 Temperature: 1.050000 Total energy: -1205.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.984843 (E_RNA) where: Base-Base interactions energy: -852.452 where: short stacking energy: -347.838 Base-Backbone interact. energy: -1.647 local terms energy: -353.885310 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -109.192 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1089.877208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.877208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.307010 (E_RNA) where: Base-Base interactions energy: -790.759 where: short stacking energy: -295.253 Base-Backbone interact. energy: -0.503 local terms energy: -302.045284 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 3.430 (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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1137.451599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.451599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.116146 (E_RNA) where: Base-Base interactions energy: -826.171 where: short stacking energy: -346.318 Base-Backbone interact. energy: -0.795 local terms energy: -317.150329 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -101.959 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1053.315846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.315846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.122734 (E_RNA) where: Base-Base interactions energy: -756.554 where: short stacking energy: -304.082 Base-Backbone interact. energy: -0.403 local terms energy: -300.165578 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -94.003 Dist. restrs. and SS energy: 3.807 (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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -972.292351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.471902 (E_RNA) where: Base-Base interactions energy: -696.181 where: short stacking energy: -270.594 Base-Backbone interact. energy: -0.323 local terms energy: -285.967999 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 10.180 (S_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: 19 Temperature: 1.300000 Total energy: -972.963726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.963726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.936598 (E_RNA) where: Base-Base interactions energy: -712.797 where: short stacking energy: -284.929 Base-Backbone interact. energy: -0.161 local terms energy: -267.978906 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -85.360 Dist. restrs. and SS energy: 7.973 (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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -964.590747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.590747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.735279 (E_RNA) where: Base-Base interactions energy: -671.702 where: short stacking energy: -283.074 Base-Backbone interact. energy: -0.535 local terms energy: -301.498950 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1270.116198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.116198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.879422 (E_RNA) where: Base-Base interactions energy: -909.453 where: short stacking energy: -379.148 Base-Backbone interact. energy: -1.286 local terms energy: -362.140627 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -109.591 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1216.387471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.387471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.065528 (E_RNA) where: Base-Base interactions energy: -889.946 where: short stacking energy: -344.317 Base-Backbone interact. energy: 1.844 local terms energy: -335.963500 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -94.288 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1234.690991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.690991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.143681 (E_RNA) where: Base-Base interactions energy: -872.839 where: short stacking energy: -360.969 Base-Backbone interact. energy: -0.995 local terms energy: -363.309857 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -110.371 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1135.281087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.281087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.854506 (E_RNA) where: Base-Base interactions energy: -796.784 where: short stacking energy: -323.548 Base-Backbone interact. energy: -0.809 local terms energy: -348.261168 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -93.647 Dist. restrs. and SS energy: 10.573 (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: 20 Temperature: 1.100000 Total energy: -1133.867497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.867497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.269844 (E_RNA) where: Base-Base interactions energy: -802.453 where: short stacking energy: -317.641 Base-Backbone interact. energy: -0.295 local terms energy: -340.544509 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -95.730 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1054.270257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.270257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.231571 (E_RNA) where: Base-Base interactions energy: -765.913 where: short stacking energy: -290.293 Base-Backbone interact. energy: -0.336 local terms energy: -290.982169 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -81.406 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -981.043230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.043230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.308660 (E_RNA) where: Base-Base interactions energy: -683.995 where: short stacking energy: -277.994 Base-Backbone interact. energy: -0.393 local terms energy: -303.921081 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -64.954 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1038.669112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.669112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.432911 (E_RNA) where: Base-Base interactions energy: -736.424 where: short stacking energy: -289.989 Base-Backbone interact. energy: -1.362 local terms energy: -304.647080 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -993.404464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.404464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.659176 (E_RNA) where: Base-Base interactions energy: -699.687 where: short stacking energy: -284.844 Base-Backbone interact. energy: 0.796 local terms energy: -304.768293 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -85.219 Dist. restrs. and SS energy: 10.255 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -923.066560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.066560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.385996 (E_RNA) where: Base-Base interactions energy: -659.438 where: short stacking energy: -261.443 Base-Backbone interact. energy: 1.470 local terms energy: -280.417917 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 15.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1269.028061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.028061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.969003 (E_RNA) where: Base-Base interactions energy: -893.556 where: short stacking energy: -369.682 Base-Backbone interact. energy: 0.558 local terms energy: -377.971029 where: bonds (distance) C4'-P energy: -72.619 bonds (distance) P-C4' energy: -71.077 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -106.589 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1202.233018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.233018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.583685 (E_RNA) where: Base-Base interactions energy: -850.721 where: short stacking energy: -338.874 Base-Backbone interact. energy: -0.492 local terms energy: -359.371048 where: bonds (distance) C4'-P energy: -68.990 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 8.351 (S_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: 21 Temperature: 1.000000 Total energy: -1237.471357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.471357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.738012 (E_RNA) where: Base-Base interactions energy: -880.765 where: short stacking energy: -360.620 Base-Backbone interact. energy: -1.595 local terms energy: -356.377970 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -57.872 tors. eta vs tors. theta energy: -110.563 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1157.995729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.995729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.626314 (E_RNA) where: Base-Base interactions energy: -850.985 where: short stacking energy: -324.458 Base-Backbone interact. energy: -2.201 local terms energy: -310.440431 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -88.052 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1088.998758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.998758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.252078 (E_RNA) where: Base-Base interactions energy: -778.939 where: short stacking energy: -316.925 Base-Backbone interact. energy: -1.745 local terms energy: -313.856039 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -74.805 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1069.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.042400 (E_RNA) where: Base-Base interactions energy: -789.844 where: short stacking energy: -325.323 Base-Backbone interact. energy: 0.696 local terms energy: -285.893973 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. 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: -1058.924406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.924406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.914917 (E_RNA) where: Base-Base interactions energy: -739.313 where: short stacking energy: -301.055 Base-Backbone interact. energy: 1.493 local terms energy: -330.094933 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -92.676 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1011.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.669483 (E_RNA) where: Base-Base interactions energy: -728.362 where: short stacking energy: -280.355 Base-Backbone interact. energy: -1.068 local terms energy: -288.238842 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -978.385791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.385791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.461058 (E_RNA) where: Base-Base interactions energy: -708.795 where: short stacking energy: -284.282 Base-Backbone interact. energy: -0.888 local terms energy: -278.777323 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 10.075 (S_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: 21 Temperature: 1.350000 Total energy: -898.802191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.802191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.499348 (E_RNA) where: Base-Base interactions energy: -647.111 where: short stacking energy: -257.594 Base-Backbone interact. energy: 2.361 local terms energy: -260.748696 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1259.096814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.096814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.059230 (E_RNA) where: Base-Base interactions energy: -907.638 where: short stacking energy: -363.818 Base-Backbone interact. energy: -1.327 local terms energy: -352.094397 where: bonds (distance) C4'-P energy: -64.597 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -109.560 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1229.424925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.424925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.206966 (E_RNA) where: Base-Base interactions energy: -875.198 where: short stacking energy: -360.302 Base-Backbone interact. energy: 1.441 local terms energy: -361.449587 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -101.325 Dist. restrs. and SS energy: 5.782 (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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1247.792814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.792814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.891127 (E_RNA) where: Base-Base interactions energy: -885.986 where: short stacking energy: -355.962 Base-Backbone interact. energy: -0.057 local terms energy: -363.847747 where: bonds (distance) C4'-P energy: -64.806 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -55.346 tors. eta vs tors. theta energy: -104.447 Dist. restrs. and SS energy: 2.098 (S_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: 22 Temperature: 1.050000 Total energy: -1227.377044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.377044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.224160 (E_RNA) where: Base-Base interactions energy: -881.550 where: short stacking energy: -336.119 Base-Backbone interact. energy: -0.138 local terms energy: -347.535958 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -98.898 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1111.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.813945 (E_RNA) where: Base-Base interactions energy: -786.196 where: short stacking energy: -326.728 Base-Backbone interact. energy: -1.199 local terms energy: -329.418704 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -95.174 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1051.309983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.309983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.816280 (E_RNA) where: Base-Base interactions energy: -749.174 where: short stacking energy: -312.960 Base-Backbone interact. energy: 2.284 local terms energy: -312.926776 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -86.857 Dist. restrs. and SS energy: 8.506 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1082.240953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.240953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.724693 (E_RNA) where: Base-Base interactions energy: -756.498 where: short stacking energy: -306.535 Base-Backbone interact. energy: -0.975 local terms energy: -328.251387 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1005.415012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.415012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.949811 (E_RNA) where: Base-Base interactions energy: -727.172 where: short stacking energy: -290.251 Base-Backbone interact. energy: -0.554 local terms energy: -293.223118 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -84.176 Dist. restrs. and SS energy: 15.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -968.647723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.647723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.071530 (E_RNA) where: Base-Base interactions energy: -713.788 where: short stacking energy: -273.293 Base-Backbone interact. energy: 2.760 local terms energy: -265.043211 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -79.929 Dist. restrs. and SS energy: 7.424 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -906.864680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.864680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.049165 (E_RNA) where: Base-Base interactions energy: -659.505 where: short stacking energy: -245.898 Base-Backbone interact. energy: 0.186 local terms energy: -257.729801 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 10.184 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1270.145539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.145539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.623659 (E_RNA) where: Base-Base interactions energy: -899.411 where: short stacking energy: -364.272 Base-Backbone interact. energy: -2.146 local terms energy: -369.066850 where: bonds (distance) C4'-P energy: -70.464 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -104.940 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1254.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.490521 (E_RNA) where: Base-Base interactions energy: -884.189 where: short stacking energy: -366.000 Base-Backbone interact. energy: -1.645 local terms energy: -369.656921 where: bonds (distance) C4'-P energy: -74.036 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -71.795 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -108.505 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1189.131452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.131452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.614704 (E_RNA) where: Base-Base interactions energy: -854.875 where: short stacking energy: -337.571 Base-Backbone interact. energy: 0.063 local terms energy: -340.803278 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: 6.483 (S_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: 23 Temperature: 1.050000 Total energy: -1217.243763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.243763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.156976 (E_RNA) where: Base-Base interactions energy: -886.789 where: short stacking energy: -351.185 Base-Backbone interact. energy: -0.780 local terms energy: -331.588036 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -100.643 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1090.075504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.075504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.673594 (E_RNA) where: Base-Base interactions energy: -760.571 where: short stacking energy: -303.846 Base-Backbone interact. energy: -0.304 local terms energy: -335.798684 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: 6.598 (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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1054.733540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.733540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.059181 (E_RNA) where: Base-Base interactions energy: -741.065 where: short stacking energy: -293.245 Base-Backbone interact. energy: -2.099 local terms energy: -320.894838 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. 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: -1061.169484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.169484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.718610 (E_RNA) where: Base-Base interactions energy: -761.314 where: short stacking energy: -303.806 Base-Backbone interact. energy: 1.198 local terms energy: -308.814370 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -88.706 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1017.502711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.502711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.549273 (E_RNA) where: Base-Base interactions energy: -723.670 where: short stacking energy: -294.955 Base-Backbone interact. energy: -0.253 local terms energy: -302.626552 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -84.923 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -983.915124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.915124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.080744 (E_RNA) where: Base-Base interactions energy: -709.104 where: short stacking energy: -268.865 Base-Backbone interact. energy: -1.303 local terms energy: -279.673246 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -930.072031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.664910 (E_RNA) where: Base-Base interactions energy: -687.735 where: short stacking energy: -264.050 Base-Backbone interact. energy: -1.033 local terms energy: -254.897058 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 13.593 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1295.713303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.713303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.592303 (E_RNA) where: Base-Base interactions energy: -915.738 where: short stacking energy: -385.237 Base-Backbone interact. energy: -1.228 local terms energy: -380.626105 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -117.689 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1270.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.577234 (E_RNA) where: Base-Base interactions energy: -909.784 where: short stacking energy: -377.809 Base-Backbone interact. energy: 2.816 local terms energy: -365.609424 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -58.610 tors. eta vs tors. theta energy: -108.145 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1229.227406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.227406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.465805 (E_RNA) where: Base-Base interactions energy: -883.340 where: short stacking energy: -349.173 Base-Backbone interact. energy: 0.550 local terms energy: -348.675999 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -99.960 Dist. restrs. and SS energy: 2.238 (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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1170.880432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.880432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.861215 (E_RNA) where: Base-Base interactions energy: -838.531 where: short stacking energy: -340.308 Base-Backbone interact. energy: 0.604 local terms energy: -341.933619 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -94.426 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1106.626285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.626285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.195405 (E_RNA) where: Base-Base interactions energy: -786.100 where: short stacking energy: -323.269 Base-Backbone interact. energy: -0.848 local terms energy: -324.247025 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1039.958253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.958253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.024074 (E_RNA) where: Base-Base interactions energy: -744.871 where: short stacking energy: -289.927 Base-Backbone interact. energy: 0.547 local terms energy: -305.433376 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1083.098712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.098712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.621791 (E_RNA) where: Base-Base interactions energy: -771.711 where: short stacking energy: -319.104 Base-Backbone interact. energy: -1.729 local terms energy: -317.181812 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -94.047 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1025.512345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.512345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.715015 (E_RNA) where: Base-Base interactions energy: -749.765 where: short stacking energy: -300.982 Base-Backbone interact. energy: 4.451 local terms energy: -287.401413 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1006.584932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.584932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.498082 (E_RNA) where: Base-Base interactions energy: -706.246 where: short stacking energy: -294.334 Base-Backbone interact. energy: 1.928 local terms energy: -309.180384 where: bonds (distance) C4'-P energy: -67.670 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -77.852 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -914.416089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.416089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.258427 (E_RNA) where: Base-Base interactions energy: -658.505 where: short stacking energy: -259.901 Base-Backbone interact. energy: -1.006 local terms energy: -272.747117 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: 17.842 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1267.135227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.135227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.880136 (E_RNA) where: Base-Base interactions energy: -896.508 where: short stacking energy: -364.582 Base-Backbone interact. energy: -0.510 local terms energy: -371.861312 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -67.217 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -60.589 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 1.745 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1267.064090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.064090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.591349 (E_RNA) where: Base-Base interactions energy: -897.490 where: short stacking energy: -364.111 Base-Backbone interact. energy: -0.552 local terms energy: -370.549506 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -105.968 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1227.368667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.368667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.476972 (E_RNA) where: Base-Base interactions energy: -870.318 where: short stacking energy: -341.704 Base-Backbone interact. energy: -0.411 local terms energy: -357.748582 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -69.023 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -48.329 tors. eta vs tors. theta energy: -107.780 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1173.390393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.390393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.562527 (E_RNA) where: Base-Base interactions energy: -840.836 where: short stacking energy: -350.876 Base-Backbone interact. energy: -0.639 local terms energy: -344.087555 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -96.239 Dist. restrs. and SS energy: 12.172 (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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1119.815598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.815598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.715069 (E_RNA) where: Base-Base interactions energy: -820.882 where: short stacking energy: -338.041 Base-Backbone interact. energy: -0.395 local terms energy: -303.438590 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -93.682 Dist. restrs. and SS energy: 4.899 (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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1057.395330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.395330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.734675 (E_RNA) where: Base-Base interactions energy: -745.265 where: short stacking energy: -304.704 Base-Backbone interact. energy: -1.457 local terms energy: -318.012099 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1092.235702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.235702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.610924 (E_RNA) where: Base-Base interactions energy: -771.401 where: short stacking energy: -294.727 Base-Backbone interact. energy: 0.185 local terms energy: -324.394644 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -87.448 Dist. restrs. and SS energy: 3.375 (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: 25 Temperature: 1.250000 Total energy: -1002.855274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.855274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.015905 (E_RNA) where: Base-Base interactions energy: -715.551 where: short stacking energy: -289.495 Base-Backbone interact. energy: -0.196 local terms energy: -290.268645 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -78.064 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1013.448607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.448607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.024463 (E_RNA) where: Base-Base interactions energy: -718.593 where: short stacking energy: -273.742 Base-Backbone interact. energy: 0.167 local terms energy: -301.598503 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -921.375239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.375239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.187735 (E_RNA) where: Base-Base interactions energy: -655.464 where: short stacking energy: -266.944 Base-Backbone interact. energy: 1.040 local terms energy: -277.764352 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 10.812 (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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1268.930192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.930192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.119022 (E_RNA) where: Base-Base interactions energy: -897.055 where: short stacking energy: -365.534 Base-Backbone interact. energy: -1.551 local terms energy: -371.513184 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -102.955 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: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1270.962520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.962520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.753545 (E_RNA) where: Base-Base interactions energy: -898.849 where: short stacking energy: -375.477 Base-Backbone interact. energy: -0.642 local terms energy: -373.262194 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -106.718 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1252.821107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.821107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.635938 (E_RNA) where: Base-Base interactions energy: -904.508 where: short stacking energy: -371.608 Base-Backbone interact. energy: 0.091 local terms energy: -349.218771 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -66.090 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -109.504 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1134.505952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.505952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.913387 (E_RNA) where: Base-Base interactions energy: -805.313 where: short stacking energy: -319.285 Base-Backbone interact. energy: 0.380 local terms energy: -338.979936 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -91.484 Dist. restrs. and SS energy: 9.407 (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: 26 Temperature: 1.100000 Total energy: -1154.237427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.237427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.041685 (E_RNA) where: Base-Base interactions energy: -817.008 where: short stacking energy: -322.529 Base-Backbone interact. energy: -0.024 local terms energy: -339.009549 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -97.940 Dist. restrs. and SS energy: 1.804 (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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1080.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.273826 (E_RNA) where: Base-Base interactions energy: -756.435 where: short stacking energy: -322.258 Base-Backbone interact. energy: 0.173 local terms energy: -330.011637 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1051.429048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.429048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.056791 (E_RNA) where: Base-Base interactions energy: -753.351 where: short stacking energy: -306.742 Base-Backbone interact. energy: -0.393 local terms energy: -307.312524 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -89.050 Dist. restrs. and SS energy: 9.628 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1034.356493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.356493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.608454 (E_RNA) where: Base-Base interactions energy: -752.299 where: short stacking energy: -299.157 Base-Backbone interact. energy: -2.135 local terms energy: -282.174572 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -84.156 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1013.588059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.588059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.394182 (E_RNA) where: Base-Base interactions energy: -739.456 where: short stacking energy: -290.322 Base-Backbone interact. energy: -0.370 local terms energy: -277.567381 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -892.474884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.474884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.444675 (E_RNA) where: Base-Base interactions energy: -648.606 where: short stacking energy: -252.388 Base-Backbone interact. energy: -0.478 local terms energy: -260.360503 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 16.970 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1282.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.999231 (E_RNA) where: Base-Base interactions energy: -910.097 where: short stacking energy: -361.036 Base-Backbone interact. energy: -1.414 local terms energy: -373.488093 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -102.804 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1268.664621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.664621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.032722 (E_RNA) where: Base-Base interactions energy: -900.544 where: short stacking energy: -376.332 Base-Backbone interact. energy: -1.053 local terms energy: -367.435514 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -76.047 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -113.202 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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1240.071621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.071621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.016896 (E_RNA) where: Base-Base interactions energy: -865.960 where: short stacking energy: -345.213 Base-Backbone interact. energy: -0.729 local terms energy: -375.328322 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -61.850 tors. eta vs tors. theta energy: -106.927 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1180.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.082658 (E_RNA) where: Base-Base interactions energy: -832.428 where: short stacking energy: -330.301 Base-Backbone interact. energy: -0.921 local terms energy: -348.734256 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -59.824 tors. eta vs tors. theta energy: -94.373 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1152.280395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.280395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.060357 (E_RNA) where: Base-Base interactions energy: -814.078 where: short stacking energy: -336.182 Base-Backbone interact. energy: -1.772 local terms energy: -341.210463 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -103.860 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1101.617263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.617263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.684648 (E_RNA) where: Base-Base interactions energy: -794.554 where: short stacking energy: -328.921 Base-Backbone interact. energy: 7.483 local terms energy: -320.613786 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -92.502 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1046.990943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.990943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.058958 (E_RNA) where: Base-Base interactions energy: -742.637 where: short stacking energy: -292.341 Base-Backbone interact. energy: -0.273 local terms energy: -308.149040 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -77.154 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -87.048 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1042.031492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.031492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.314583 (E_RNA) where: Base-Base interactions energy: -745.760 where: short stacking energy: -290.706 Base-Backbone interact. energy: -2.150 local terms energy: -296.405223 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -87.286 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1006.527117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.527117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.653860 (E_RNA) where: Base-Base interactions energy: -715.177 where: short stacking energy: -281.378 Base-Backbone interact. energy: 1.695 local terms energy: -302.171782 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -78.692 Dist. restrs. and SS energy: 9.127 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -888.226369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.226369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.988209 (E_RNA) where: Base-Base interactions energy: -662.466 where: short stacking energy: -246.086 Base-Backbone interact. energy: 3.153 local terms energy: -241.675092 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: 12.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1297.660932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.660932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.619958 (E_RNA) where: Base-Base interactions energy: -928.604 where: short stacking energy: -386.389 Base-Backbone interact. energy: -2.485 local terms energy: -368.745863 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -105.335 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1268.526764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.526764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.528600 (E_RNA) where: Base-Base interactions energy: -908.156 where: short stacking energy: -390.648 Base-Backbone interact. energy: -1.714 local terms energy: -359.658089 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -113.572 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1194.613228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.613228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.093187 (E_RNA) where: Base-Base interactions energy: -865.102 where: short stacking energy: -351.132 Base-Backbone interact. energy: -1.625 local terms energy: -330.976902 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -67.963 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1205.861611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.481733 (E_RNA) where: Base-Base interactions energy: -855.302 where: short stacking energy: -357.666 Base-Backbone interact. energy: -0.582 local terms energy: -351.598083 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -107.471 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1112.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.540743 (E_RNA) where: Base-Base interactions energy: -792.168 where: short stacking energy: -318.377 Base-Backbone interact. energy: 1.557 local terms energy: -327.929773 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -96.451 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1112.367847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.367847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.108370 (E_RNA) where: Base-Base interactions energy: -786.270 where: short stacking energy: -326.659 Base-Backbone interact. energy: -1.749 local terms energy: -334.088872 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -72.899 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -98.565 Dist. restrs. and SS energy: 9.741 (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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1110.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.150302 (E_RNA) where: Base-Base interactions energy: -791.427 where: short stacking energy: -322.331 Base-Backbone interact. energy: -1.169 local terms energy: -321.554098 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1063.849285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.849285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.302779 (E_RNA) where: Base-Base interactions energy: -760.223 where: short stacking energy: -299.786 Base-Backbone interact. energy: -2.050 local terms energy: -304.029964 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -88.479 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1008.939848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.939848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.510726 (E_RNA) where: Base-Base interactions energy: -726.358 where: short stacking energy: -293.532 Base-Backbone interact. energy: 1.124 local terms energy: -291.276746 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: 7.571 (S_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: 28 Temperature: 1.350000 Total energy: -965.136493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.136493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.674482 (E_RNA) where: Base-Base interactions energy: -690.466 where: short stacking energy: -283.037 Base-Backbone interact. energy: 0.545 local terms energy: -284.753447 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 9.538 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1281.644440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.644440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.508822 (E_RNA) where: Base-Base interactions energy: -913.108 where: short stacking energy: -366.870 Base-Backbone interact. energy: -0.080 local terms energy: -370.898350 where: bonds (distance) C4'-P energy: -74.392 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -70.854 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -101.914 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1276.272045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.272045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.519081 (E_RNA) where: Base-Base interactions energy: -906.942 where: short stacking energy: -378.999 Base-Backbone interact. energy: -0.973 local terms energy: -369.960721 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -113.573 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1243.384444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.384444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.985740 (E_RNA) where: Base-Base interactions energy: -885.742 where: short stacking energy: -365.991 Base-Backbone interact. energy: -0.443 local terms energy: -358.801658 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -104.299 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1200.162946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.162946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.542739 (E_RNA) where: Base-Base interactions energy: -837.686 where: short stacking energy: -350.261 Base-Backbone interact. energy: -1.203 local terms energy: -364.064097 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -69.435 flat angles C4'-P-C4' energy: -76.489 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -108.376 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1107.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.646814 (E_RNA) where: Base-Base interactions energy: -781.799 where: short stacking energy: -302.752 Base-Backbone interact. energy: 0.223 local terms energy: -335.070688 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -93.252 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1134.548910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.548910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.122118 (E_RNA) where: Base-Base interactions energy: -810.134 where: short stacking energy: -327.620 Base-Backbone interact. energy: 2.056 local terms energy: -330.044376 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -80.240 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1086.231607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.231607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.762143 (E_RNA) where: Base-Base interactions energy: -772.289 where: short stacking energy: -317.469 Base-Backbone interact. energy: -0.071 local terms energy: -323.402699 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -94.922 Dist. restrs. and SS energy: 9.531 (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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1012.799797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.799797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.164258 (E_RNA) where: Base-Base interactions energy: -720.456 where: short stacking energy: -278.911 Base-Backbone interact. energy: 0.955 local terms energy: -302.663512 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -83.118 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1042.523380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.523380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.344077 (E_RNA) where: Base-Base interactions energy: -740.913 where: short stacking energy: -307.219 Base-Backbone interact. energy: -1.014 local terms energy: -306.417053 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -68.454 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 5.821 (S_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: 29 Temperature: 1.350000 Total energy: -942.796144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.240581 (E_RNA) where: Base-Base interactions energy: -685.604 where: short stacking energy: -265.086 Base-Backbone interact. energy: 0.802 local terms energy: -264.438576 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 6.444 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1290.700523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.700523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.737699 (E_RNA) where: Base-Base interactions energy: -909.694 where: short stacking energy: -371.827 Base-Backbone interact. energy: -0.403 local terms energy: -382.640619 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -68.590 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1273.631506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.631506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.431926 (E_RNA) where: Base-Base interactions energy: -898.100 where: short stacking energy: -372.682 Base-Backbone interact. energy: -1.155 local terms energy: -376.176850 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -81.136 flat angles P-C4'-P energy: -55.345 tors. eta vs tors. theta energy: -108.371 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1233.662467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.662467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.565348 (E_RNA) where: Base-Base interactions energy: -876.979 where: short stacking energy: -354.930 Base-Backbone interact. energy: -1.793 local terms energy: -356.793534 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: 1.903 (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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1212.138809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.138809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.166917 (E_RNA) where: Base-Base interactions energy: -853.121 where: short stacking energy: -337.621 Base-Backbone interact. energy: -0.329 local terms energy: -360.717025 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -102.052 Dist. restrs. and SS energy: 2.028 (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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1124.548002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.548002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.196271 (E_RNA) where: Base-Base interactions energy: -799.618 where: short stacking energy: -330.850 Base-Backbone interact. energy: 0.557 local terms energy: -332.135744 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -96.053 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1126.495415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.495415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.716562 (E_RNA) where: Base-Base interactions energy: -823.186 where: short stacking energy: -332.970 Base-Backbone interact. energy: 1.348 local terms energy: -311.878294 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -100.733 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1087.447045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.447045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.675964 (E_RNA) where: Base-Base interactions energy: -780.200 where: short stacking energy: -315.418 Base-Backbone interact. energy: -0.652 local terms energy: -313.824764 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -99.073 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1021.941600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.941600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.753197 (E_RNA) where: Base-Base interactions energy: -729.512 where: short stacking energy: -295.131 Base-Backbone interact. energy: -0.592 local terms energy: -297.649487 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1035.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.665392 (E_RNA) where: Base-Base interactions energy: -736.543 where: short stacking energy: -287.420 Base-Backbone interact. energy: -1.317 local terms energy: -299.805177 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -85.242 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -928.359956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.359956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.516542 (E_RNA) where: Base-Base interactions energy: -666.023 where: short stacking energy: -250.660 Base-Backbone interact. energy: -0.258 local terms energy: -271.706794 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1298.864153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.864153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.329474 (E_RNA) where: Base-Base interactions energy: -927.500 where: short stacking energy: -370.493 Base-Backbone interact. energy: -2.859 local terms energy: -369.970517 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -62.101 tors. eta vs tors. theta energy: -108.941 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1242.919933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.919933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.793790 (E_RNA) where: Base-Base interactions energy: -895.601 where: short stacking energy: -382.130 Base-Backbone interact. energy: -0.164 local terms energy: -349.028722 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -99.230 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1241.171929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.171929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.196842 (E_RNA) where: Base-Base interactions energy: -885.157 where: short stacking energy: -357.485 Base-Backbone interact. energy: -1.174 local terms energy: -355.866329 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -73.063 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -102.724 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1232.482484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.482484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.892790 (E_RNA) where: Base-Base interactions energy: -868.955 where: short stacking energy: -349.621 Base-Backbone interact. energy: 1.144 local terms energy: -367.081767 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -108.606 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1120.443933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.443933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.775180 (E_RNA) where: Base-Base interactions energy: -796.421 where: short stacking energy: -321.358 Base-Backbone interact. energy: -0.829 local terms energy: -328.525676 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1142.321408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.321408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.610159 (E_RNA) where: Base-Base interactions energy: -811.301 where: short stacking energy: -305.194 Base-Backbone interact. energy: -0.626 local terms energy: -332.683462 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -97.328 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1060.937317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.937317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.215682 (E_RNA) where: Base-Base interactions energy: -746.617 where: short stacking energy: -300.746 Base-Backbone interact. energy: -1.064 local terms energy: -318.535121 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -86.444 Dist. restrs. and SS energy: 5.278 (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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -995.704211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.303924 (E_RNA) where: Base-Base interactions energy: -716.423 where: short stacking energy: -265.777 Base-Backbone interact. energy: -0.963 local terms energy: -284.917204 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1047.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.324982 (E_RNA) where: Base-Base interactions energy: -738.762 where: short stacking energy: -278.234 Base-Backbone interact. energy: -1.751 local terms energy: -308.811739 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -91.462 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -969.331476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.331476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.464495 (E_RNA) where: Base-Base interactions energy: -713.684 where: short stacking energy: -273.555 Base-Backbone interact. energy: -0.882 local terms energy: -262.898695 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -73.388 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1256.328149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.328149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.714709 (E_RNA) where: Base-Base interactions energy: -909.120 where: short stacking energy: -370.345 Base-Backbone interact. energy: -1.627 local terms energy: -346.967389 where: bonds (distance) C4'-P energy: -72.988 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -101.129 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1280.889144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.889144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.054053 (E_RNA) where: Base-Base interactions energy: -910.063 where: short stacking energy: -385.444 Base-Backbone interact. energy: -0.729 local terms energy: -372.262247 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -106.421 Dist. restrs. and SS energy: 2.165 (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: 32 Temperature: 1.000000 Total energy: -1249.521679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.521679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.184628 (E_RNA) where: Base-Base interactions energy: -895.572 where: short stacking energy: -363.098 Base-Backbone interact. energy: -2.053 local terms energy: -353.559822 where: bonds (distance) C4'-P energy: -69.743 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -105.394 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1239.924775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.924775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.301970 (E_RNA) where: Base-Base interactions energy: -865.798 where: short stacking energy: -357.482 Base-Backbone interact. energy: 0.097 local terms energy: -376.601204 where: bonds (distance) C4'-P energy: -68.704 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -115.124 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1176.104944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.104944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.729232 (E_RNA) where: Base-Base interactions energy: -848.099 where: short stacking energy: -345.214 Base-Backbone interact. energy: -1.033 local terms energy: -329.597590 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -102.949 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1097.539314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.539314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.525120 (E_RNA) where: Base-Base interactions energy: -786.706 where: short stacking energy: -317.260 Base-Backbone interact. energy: -0.086 local terms energy: -317.733197 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 6.986 (S_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: 32 Temperature: 1.200000 Total energy: -1071.696347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.696347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.204255 (E_RNA) where: Base-Base interactions energy: -756.357 where: short stacking energy: -290.155 Base-Backbone interact. energy: -1.037 local terms energy: -321.810320 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -68.762 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -86.942 Dist. restrs. and SS energy: 7.508 (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: 32 Temperature: 1.250000 Total energy: -1006.214969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.214969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.685784 (E_RNA) where: Base-Base interactions energy: -717.205 where: short stacking energy: -269.048 Base-Backbone interact. energy: -1.797 local terms energy: -292.684217 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: 5.471 (S_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: 32 Temperature: 1.300000 Total energy: -1042.903128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.903128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.536981 (E_RNA) where: Base-Base interactions energy: -726.742 where: short stacking energy: -283.651 Base-Backbone interact. energy: -0.147 local terms energy: -321.647791 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1016.203235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.203235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.702787 (E_RNA) where: Base-Base interactions energy: -712.948 where: short stacking energy: -290.896 Base-Backbone interact. energy: 0.418 local terms energy: -308.172070 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -85.237 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1275.310065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.310065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.025866 (E_RNA) where: Base-Base interactions energy: -908.673 where: short stacking energy: -355.983 Base-Backbone interact. energy: 0.405 local terms energy: -368.758049 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -56.094 tors. eta vs tors. theta energy: -102.752 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1281.080881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.985098 (E_RNA) where: Base-Base interactions energy: -909.946 where: short stacking energy: -368.044 Base-Backbone interact. energy: -1.344 local terms energy: -371.695177 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -111.908 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1256.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.595188 (E_RNA) where: Base-Base interactions energy: -895.497 where: short stacking energy: -372.102 Base-Backbone interact. energy: -0.717 local terms energy: -362.381373 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -79.683 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -110.932 Dist. restrs. and SS energy: 1.681 (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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1219.596734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.596734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.996387 (E_RNA) where: Base-Base interactions energy: -867.829 where: short stacking energy: -364.050 Base-Backbone interact. energy: -0.009 local terms energy: -353.158067 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -109.780 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1162.862222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.862222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.198958 (E_RNA) where: Base-Base interactions energy: -815.145 where: short stacking energy: -328.693 Base-Backbone interact. energy: -1.768 local terms energy: -347.285730 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -100.124 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1103.871728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.871728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.670000 (E_RNA) where: Base-Base interactions energy: -801.171 where: short stacking energy: -324.327 Base-Backbone interact. energy: -1.242 local terms energy: -305.256218 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -92.213 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1091.481274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.481274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.089685 (E_RNA) where: Base-Base interactions energy: -789.536 where: short stacking energy: -295.745 Base-Backbone interact. energy: -0.116 local terms energy: -305.437258 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: 3.608 (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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1052.057314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.296993 (E_RNA) where: Base-Base interactions energy: -750.260 where: short stacking energy: -293.617 Base-Backbone interact. energy: -1.478 local terms energy: -308.559124 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 8.240 (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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -989.417296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.417296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.949194 (E_RNA) where: Base-Base interactions energy: -698.077 where: short stacking energy: -286.234 Base-Backbone interact. energy: 0.787 local terms energy: -310.659610 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: 18.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1008.120519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.120519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.088204 (E_RNA) where: Base-Base interactions energy: -719.248 where: short stacking energy: -279.353 Base-Backbone interact. energy: -0.087 local terms energy: -290.753234 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -91.557 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1301.774801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.774801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.543633 (E_RNA) where: Base-Base interactions energy: -921.236 where: short stacking energy: -369.948 Base-Backbone interact. energy: 0.560 local terms energy: -382.867861 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -75.857 flat angles C4'-P-C4' energy: -76.609 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -113.173 Dist. restrs. and SS energy: 1.769 (S_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: 34 Temperature: 0.950000 Total energy: -1249.351593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.351593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.914677 (E_RNA) where: Base-Base interactions energy: -903.010 where: short stacking energy: -357.095 Base-Backbone interact. energy: -1.030 local terms energy: -347.874830 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -95.943 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1290.127748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.127748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.212005 (E_RNA) where: Base-Base interactions energy: -926.144 where: short stacking energy: -380.500 Base-Backbone interact. energy: -0.955 local terms energy: -365.112923 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -110.515 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1226.898249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.898249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.957882 (E_RNA) where: Base-Base interactions energy: -871.057 where: short stacking energy: -351.610 Base-Backbone interact. energy: -0.320 local terms energy: -358.580906 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -110.964 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1134.903638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.903638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.873306 (E_RNA) where: Base-Base interactions energy: -813.416 where: short stacking energy: -327.735 Base-Backbone interact. energy: -0.580 local terms energy: -326.877228 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -68.692 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1151.650834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.650834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.925380 (E_RNA) where: Base-Base interactions energy: -815.527 where: short stacking energy: -338.374 Base-Backbone interact. energy: -2.032 local terms energy: -336.366145 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 2.275 (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: 34 Temperature: 1.200000 Total energy: -1085.516407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.516407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.890243 (E_RNA) where: Base-Base interactions energy: -790.953 where: short stacking energy: -326.898 Base-Backbone interact. energy: -0.663 local terms energy: -297.274300 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -88.102 Dist. restrs. and SS energy: 3.374 (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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1062.540089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.540089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.737556 (E_RNA) where: Base-Base interactions energy: -791.015 where: short stacking energy: -311.064 Base-Backbone interact. energy: -0.553 local terms energy: -276.169598 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1061.668560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.668560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.997919 (E_RNA) where: Base-Base interactions energy: -762.957 where: short stacking energy: -309.889 Base-Backbone interact. energy: -1.203 local terms energy: -299.837514 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -972.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.609014 (E_RNA) where: Base-Base interactions energy: -703.512 where: short stacking energy: -283.123 Base-Backbone interact. energy: -1.511 local terms energy: -280.586440 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: 13.097 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1296.644764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.644764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.441006 (E_RNA) where: Base-Base interactions energy: -920.054 where: short stacking energy: -369.056 Base-Backbone interact. energy: -0.616 local terms energy: -377.770934 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -108.710 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1296.683171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.683171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.856855 (E_RNA) where: Base-Base interactions energy: -921.381 where: short stacking energy: -389.361 Base-Backbone interact. energy: -0.771 local terms energy: -377.705051 where: bonds (distance) C4'-P energy: -61.124 bonds (distance) P-C4' energy: -68.007 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -53.947 tors. eta vs tors. theta energy: -112.835 Dist. restrs. and SS energy: 3.174 (S_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: 35 Temperature: 1.000000 Total energy: -1222.030423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.030423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.026164 (E_RNA) where: Base-Base interactions energy: -881.076 where: short stacking energy: -353.792 Base-Backbone interact. energy: -0.851 local terms energy: -342.099176 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -106.191 Dist. restrs. and SS energy: 1.996 (S_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: 35 Temperature: 1.050000 Total energy: -1254.259014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.259014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.511695 (E_RNA) where: Base-Base interactions energy: -910.642 where: short stacking energy: -382.723 Base-Backbone interact. energy: -0.807 local terms energy: -345.063360 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -112.345 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1139.179972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.179972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.454080 (E_RNA) where: Base-Base interactions energy: -810.311 where: short stacking energy: -323.997 Base-Backbone interact. energy: -1.655 local terms energy: -328.487565 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -102.054 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1108.771586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.662652 (E_RNA) where: Base-Base interactions energy: -794.476 where: short stacking energy: -322.411 Base-Backbone interact. energy: -0.204 local terms energy: -316.981719 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -95.745 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1087.505879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.505879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.857852 (E_RNA) where: Base-Base interactions energy: -784.249 where: short stacking energy: -310.936 Base-Backbone interact. energy: 0.458 local terms energy: -309.066140 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -87.841 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. 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: -1084.463044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.463044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.288158 (E_RNA) where: Base-Base interactions energy: -786.238 where: short stacking energy: -317.985 Base-Backbone interact. energy: -0.134 local terms energy: -301.917007 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -92.255 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1041.158960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.158960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.539176 (E_RNA) where: Base-Base interactions energy: -744.701 where: short stacking energy: -295.153 Base-Backbone interact. energy: -0.529 local terms energy: -302.308780 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -95.415 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1004.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.980247 (E_RNA) where: Base-Base interactions energy: -737.061 where: short stacking energy: -297.370 Base-Backbone interact. energy: -1.078 local terms energy: -278.840914 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: 12.288 (S_DIST_RNA) chem. 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: -1322.747363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.747363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.894939 (E_RNA) where: Base-Base interactions energy: -946.648 where: short stacking energy: -395.364 Base-Backbone interact. energy: -0.962 local terms energy: -376.284635 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -78.448 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -113.373 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1292.876903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.876903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.091153 (E_RNA) where: Base-Base interactions energy: -913.645 where: short stacking energy: -377.379 Base-Backbone interact. energy: -0.461 local terms energy: -379.985690 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -77.142 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -109.814 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1236.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.099315 (E_RNA) where: Base-Base interactions energy: -867.646 where: short stacking energy: -343.400 Base-Backbone interact. energy: -1.416 local terms energy: -369.037597 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -73.861 flat angles C4'-P-C4' energy: -73.669 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -102.800 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1234.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.647835 (E_RNA) where: Base-Base interactions energy: -890.078 where: short stacking energy: -362.449 Base-Backbone interact. energy: 1.519 local terms energy: -348.088234 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1144.462123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.462123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.543508 (E_RNA) where: Base-Base interactions energy: -821.845 where: short stacking energy: -337.953 Base-Backbone interact. energy: -0.829 local terms energy: -324.965570 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -101.646 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1154.609596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.609596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.514122 (E_RNA) where: Base-Base interactions energy: -807.894 where: short stacking energy: -337.463 Base-Backbone interact. energy: 1.417 local terms energy: -350.036840 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -69.974 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -99.275 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1088.961844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.961844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.733334 (E_RNA) where: Base-Base interactions energy: -777.146 where: short stacking energy: -323.674 Base-Backbone interact. energy: -0.406 local terms energy: -316.181145 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -94.205 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1094.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.694745 (E_RNA) where: Base-Base interactions energy: -785.131 where: short stacking energy: -308.482 Base-Backbone interact. energy: -1.033 local terms energy: -311.530687 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -100.494 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -986.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.100769 (E_RNA) where: Base-Base interactions energy: -704.270 where: short stacking energy: -269.202 Base-Backbone interact. energy: 1.044 local terms energy: -294.873854 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: 11.933 (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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1028.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.888286 (E_RNA) where: Base-Base interactions energy: -772.207 where: short stacking energy: -300.780 Base-Backbone interact. energy: 3.790 local terms energy: -263.471657 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -82.469 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1309.374771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.374771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.046210 (E_RNA) where: Base-Base interactions energy: -923.863 where: short stacking energy: -379.305 Base-Backbone interact. energy: -0.542 local terms energy: -386.641179 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -74.202 flat angles C4'-P-C4' energy: -78.085 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -110.700 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1297.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.694093 (E_RNA) where: Base-Base interactions energy: -929.122 where: short stacking energy: -378.739 Base-Backbone interact. energy: -0.357 local terms energy: -371.215409 where: bonds (distance) C4'-P energy: -68.440 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -108.524 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1223.113400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.113400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.176264 (E_RNA) where: Base-Base interactions energy: -861.694 where: short stacking energy: -351.670 Base-Backbone interact. energy: -0.766 local terms energy: -363.715782 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -104.619 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1235.090937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.090937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.951332 (E_RNA) where: Base-Base interactions energy: -891.897 where: short stacking energy: -362.704 Base-Backbone interact. energy: -0.726 local terms energy: -344.328873 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -105.516 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1171.549947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.549947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.860003 (E_RNA) where: Base-Base interactions energy: -832.625 where: short stacking energy: -338.912 Base-Backbone interact. energy: -0.345 local terms energy: -341.889976 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -56.093 tors. eta vs tors. theta energy: -96.225 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1143.907161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.907161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.711895 (E_RNA) where: Base-Base interactions energy: -827.334 where: short stacking energy: -345.320 Base-Backbone interact. energy: 1.464 local terms energy: -322.841845 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -95.114 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1140.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.848570 (E_RNA) where: Base-Base interactions energy: -820.655 where: short stacking energy: -325.747 Base-Backbone interact. energy: -1.699 local terms energy: -320.494554 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -100.858 Dist. restrs. and SS energy: 2.011 (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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1072.619723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.901523 (E_RNA) where: Base-Base interactions energy: -752.200 where: short stacking energy: -303.994 Base-Backbone interact. energy: -0.523 local terms energy: -323.179237 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -89.027 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -986.273562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.273562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.191248 (E_RNA) where: Base-Base interactions energy: -706.320 where: short stacking energy: -296.405 Base-Backbone interact. energy: -1.112 local terms energy: -300.759294 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: 21.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1009.147379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.147379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.726777 (E_RNA) where: Base-Base interactions energy: -734.441 where: short stacking energy: -256.525 Base-Backbone interact. energy: -0.864 local terms energy: -280.421540 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -85.628 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: 38 Temperature: 0.900000 Total energy: -1308.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.489829 (E_RNA) where: Base-Base interactions energy: -925.179 where: short stacking energy: -376.165 Base-Backbone interact. energy: -0.979 local terms energy: -383.332426 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -84.735 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -108.412 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1321.271461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.271461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.145164 (E_RNA) where: Base-Base interactions energy: -933.377 where: short stacking energy: -374.289 Base-Backbone interact. energy: -1.978 local terms energy: -387.790152 where: bonds (distance) C4'-P energy: -71.160 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -80.046 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -115.302 Dist. restrs. and SS energy: 1.874 (S_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: 38 Temperature: 1.000000 Total energy: -1267.685751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.685751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.949138 (E_RNA) where: Base-Base interactions energy: -899.959 where: short stacking energy: -370.434 Base-Backbone interact. energy: -1.334 local terms energy: -368.656110 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -109.998 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1192.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.222300 (E_RNA) where: Base-Base interactions energy: -867.224 where: short stacking energy: -358.114 Base-Backbone interact. energy: 0.654 local terms energy: -329.652777 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -98.795 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1175.839098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.839098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.537731 (E_RNA) where: Base-Base interactions energy: -850.329 where: short stacking energy: -338.441 Base-Backbone interact. energy: 0.230 local terms energy: -329.438013 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -96.138 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1121.267385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.267385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.669760 (E_RNA) where: Base-Base interactions energy: -787.408 where: short stacking energy: -320.482 Base-Backbone interact. energy: -1.280 local terms energy: -336.982369 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: 4.402 (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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1123.312082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.312082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.949857 (E_RNA) where: Base-Base interactions energy: -809.469 where: short stacking energy: -320.663 Base-Backbone interact. energy: -0.552 local terms energy: -316.928206 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -94.155 Dist. restrs. and SS energy: 3.638 (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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1116.259824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.259824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.595507 (E_RNA) where: Base-Base interactions energy: -789.241 where: short stacking energy: -307.462 Base-Backbone interact. energy: -0.195 local terms energy: -328.159447 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -70.616 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -100.036 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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1043.155522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.155522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.837069 (E_RNA) where: Base-Base interactions energy: -760.218 where: short stacking energy: -283.279 Base-Backbone interact. energy: -1.721 local terms energy: -290.898449 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -85.323 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1006.217818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.217818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.919717 (E_RNA) where: Base-Base interactions energy: -721.819 where: short stacking energy: -290.925 Base-Backbone interact. energy: -0.475 local terms energy: -293.626283 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: 9.702 (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: 39 Temperature: 0.900000 Total energy: -1314.716767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.716767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.095562 (E_RNA) where: Base-Base interactions energy: -923.231 where: short stacking energy: -384.090 Base-Backbone interact. energy: -0.557 local terms energy: -393.307047 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -59.944 tors. eta vs tors. theta energy: -111.855 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1297.034335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.034335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.413494 (E_RNA) where: Base-Base interactions energy: -917.041 where: short stacking energy: -383.412 Base-Backbone interact. energy: -2.468 local terms energy: -378.904660 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -108.895 Dist. restrs. and SS energy: 1.379 (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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1249.804367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.601227 (E_RNA) where: Base-Base interactions energy: -912.851 where: short stacking energy: -369.817 Base-Backbone interact. energy: -0.553 local terms energy: -338.197590 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -104.262 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1206.735187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.735187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.336380 (E_RNA) where: Base-Base interactions energy: -834.054 where: short stacking energy: -342.268 Base-Backbone interact. energy: -0.555 local terms energy: -374.727284 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -71.270 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -105.256 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1163.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.365000 (E_RNA) where: Base-Base interactions energy: -835.196 where: short stacking energy: -343.794 Base-Backbone interact. energy: -1.236 local terms energy: -330.933141 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -105.580 Dist. restrs. and SS energy: 4.002 (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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1154.537023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.537023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.975939 (E_RNA) where: Base-Base interactions energy: -837.893 where: short stacking energy: -338.188 Base-Backbone interact. energy: -0.908 local terms energy: -319.175573 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -95.317 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1109.240838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.240838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.493963 (E_RNA) where: Base-Base interactions energy: -809.070 where: short stacking energy: -317.773 Base-Backbone interact. energy: -0.477 local terms energy: -302.947102 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -88.253 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1128.837767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.837767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.774264 (E_RNA) where: Base-Base interactions energy: -809.255 where: short stacking energy: -327.982 Base-Backbone interact. energy: 0.600 local terms energy: -324.119308 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -103.197 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1090.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.084456 (E_RNA) where: Base-Base interactions energy: -790.078 where: short stacking energy: -297.080 Base-Backbone interact. energy: 1.051 local terms energy: -304.057195 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -70.279 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -85.725 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -988.692100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.692100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.321512 (E_RNA) where: Base-Base interactions energy: -700.640 where: short stacking energy: -282.626 Base-Backbone interact. energy: 0.793 local terms energy: -297.474461 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1337.341628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.341628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.566101 (E_RNA) where: Base-Base interactions energy: -950.647 where: short stacking energy: -389.954 Base-Backbone interact. energy: -0.868 local terms energy: -387.050955 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -113.230 Dist. restrs. and SS energy: 1.224 (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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1296.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.973017 (E_RNA) where: Base-Base interactions energy: -930.318 where: short stacking energy: -387.337 Base-Backbone interact. energy: -0.337 local terms energy: -367.317722 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -110.691 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1231.164857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.164857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.755366 (E_RNA) where: Base-Base interactions energy: -870.485 where: short stacking energy: -356.148 Base-Backbone interact. energy: -0.458 local terms energy: -362.811928 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -105.558 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1224.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.187518 (E_RNA) where: Base-Base interactions energy: -879.352 where: short stacking energy: -344.017 Base-Backbone interact. energy: -0.826 local terms energy: -346.147584 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -103.740 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1155.742207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.742207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.885207 (E_RNA) where: Base-Base interactions energy: -825.766 where: short stacking energy: -348.788 Base-Backbone interact. energy: -2.356 local terms energy: -331.762543 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -50.949 tors. eta vs tors. theta energy: -104.383 Dist. restrs. and SS energy: 4.143 (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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1166.857255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.857255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.138456 (E_RNA) where: Base-Base interactions energy: -841.330 where: short stacking energy: -328.693 Base-Backbone interact. energy: -0.504 local terms energy: -329.304486 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -88.840 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1121.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.300270 (E_RNA) where: Base-Base interactions energy: -804.767 where: short stacking energy: -328.089 Base-Backbone interact. energy: -0.996 local terms energy: -318.537753 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -69.358 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -96.854 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1147.094266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.094266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.976830 (E_RNA) where: Base-Base interactions energy: -834.341 where: short stacking energy: -336.438 Base-Backbone interact. energy: -2.025 local terms energy: -312.611122 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -97.078 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1075.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.420261 (E_RNA) where: Base-Base interactions energy: -777.728 where: short stacking energy: -282.166 Base-Backbone interact. energy: 1.624 local terms energy: -303.315965 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -84.896 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -983.712328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.712328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.787713 (E_RNA) where: Base-Base interactions energy: -696.679 where: short stacking energy: -290.957 Base-Backbone interact. energy: -0.568 local terms energy: -295.540916 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1335.855201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.855201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.036283 (E_RNA) where: Base-Base interactions energy: -948.723 where: short stacking energy: -399.141 Base-Backbone interact. energy: -0.723 local terms energy: -388.590204 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -84.706 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -113.821 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1249.185655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.628184 (E_RNA) where: Base-Base interactions energy: -885.085 where: short stacking energy: -365.742 Base-Backbone interact. energy: -1.551 local terms energy: -363.992052 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -105.367 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1277.744915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.744915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.078420 (E_RNA) where: Base-Base interactions energy: -900.430 where: short stacking energy: -382.897 Base-Backbone interact. energy: -0.301 local terms energy: -379.347568 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -76.003 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -118.708 Dist. restrs. and SS energy: 2.334 (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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1250.613325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.613325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.238915 (E_RNA) where: Base-Base interactions energy: -899.190 where: short stacking energy: -356.078 Base-Backbone interact. energy: -1.237 local terms energy: -351.811358 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -104.118 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1160.169995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.169995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.554648 (E_RNA) where: Base-Base interactions energy: -840.050 where: short stacking energy: -351.122 Base-Backbone interact. energy: -0.488 local terms energy: -326.017388 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1159.605473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.605473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.158586 (E_RNA) where: Base-Base interactions energy: -827.789 where: short stacking energy: -338.169 Base-Backbone interact. energy: -0.419 local terms energy: -332.949992 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -99.145 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1113.289225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.289225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.211847 (E_RNA) where: Base-Base interactions energy: -812.232 where: short stacking energy: -319.513 Base-Backbone interact. energy: -0.933 local terms energy: -303.046612 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -94.739 Dist. restrs. and SS energy: 2.923 (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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1120.177446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.177446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.983747 (E_RNA) where: Base-Base interactions energy: -800.118 where: short stacking energy: -324.235 Base-Backbone interact. energy: -0.608 local terms energy: -322.258276 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -98.185 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1048.689723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.689723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.256716 (E_RNA) where: Base-Base interactions energy: -755.547 where: short stacking energy: -312.028 Base-Backbone interact. energy: -1.789 local terms energy: -296.920949 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -81.288 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1001.133976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.067943 (E_RNA) where: Base-Base interactions energy: -729.012 where: short stacking energy: -296.447 Base-Backbone interact. energy: -1.276 local terms energy: -277.779774 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -83.358 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1331.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.859000 (E_RNA) where: Base-Base interactions energy: -941.675 where: short stacking energy: -389.421 Base-Backbone interact. energy: -0.314 local terms energy: -391.949171 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -83.715 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -117.099 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1254.878478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.878478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.313054 (E_RNA) where: Base-Base interactions energy: -892.876 where: short stacking energy: -362.087 Base-Backbone interact. energy: -0.765 local terms energy: -362.671734 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -108.228 Dist. restrs. and SS energy: 1.435 (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: 42 Temperature: 1.000000 Total energy: -1272.873110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.873110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.629756 (E_RNA) where: Base-Base interactions energy: -901.268 where: short stacking energy: -360.337 Base-Backbone interact. energy: -0.223 local terms energy: -373.138985 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -59.966 tors. eta vs tors. theta energy: -107.007 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1235.431669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.431669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.432036 (E_RNA) where: Base-Base interactions energy: -884.976 where: short stacking energy: -357.123 Base-Backbone interact. energy: -1.246 local terms energy: -351.209243 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -105.522 Dist. restrs. and SS energy: 2.000 (S_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: 42 Temperature: 1.100000 Total energy: -1191.137285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.137285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.829309 (E_RNA) where: Base-Base interactions energy: -843.018 where: short stacking energy: -360.594 Base-Backbone interact. energy: -0.137 local terms energy: -350.673609 where: bonds (distance) C4'-P energy: -71.015 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -102.000 Dist. restrs. and SS energy: 2.692 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1138.764957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.764957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.325986 (E_RNA) where: Base-Base interactions energy: -813.430 where: short stacking energy: -317.432 Base-Backbone interact. energy: -0.317 local terms energy: -326.579416 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -91.984 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1147.628713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.628713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.732494 (E_RNA) where: Base-Base interactions energy: -820.354 where: short stacking energy: -337.070 Base-Backbone interact. energy: 0.488 local terms energy: -330.866239 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -96.293 Dist. restrs. and SS energy: 3.104 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1079.168916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.168916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.667906 (E_RNA) where: Base-Base interactions energy: -771.633 where: short stacking energy: -311.512 Base-Backbone interact. energy: -0.179 local terms energy: -311.855617 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1083.354959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.354959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.888935 (E_RNA) where: Base-Base interactions energy: -788.837 where: short stacking energy: -302.528 Base-Backbone interact. energy: 2.821 local terms energy: -301.872844 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 4.534 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -954.154960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.154960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.090518 (E_RNA) where: Base-Base interactions energy: -682.111 where: short stacking energy: -277.937 Base-Backbone interact. energy: 0.757 local terms energy: -282.736719 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1328.667895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.667895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.627789 (E_RNA) where: Base-Base interactions energy: -934.601 where: short stacking energy: -394.129 Base-Backbone interact. energy: -0.578 local terms energy: -394.448457 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -59.028 tors. eta vs tors. theta energy: -116.039 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1268.228692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.228692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.589280 (E_RNA) where: Base-Base interactions energy: -886.407 where: short stacking energy: -365.626 Base-Backbone interact. energy: -0.117 local terms energy: -383.064960 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -114.695 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1279.945958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.945958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.046486 (E_RNA) where: Base-Base interactions energy: -923.143 where: short stacking energy: -377.546 Base-Backbone interact. energy: -1.566 local terms energy: -357.337523 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -74.705 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -109.137 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1246.387303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.387303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.236609 (E_RNA) where: Base-Base interactions energy: -891.369 where: short stacking energy: -377.341 Base-Backbone interact. energy: 0.291 local terms energy: -356.159096 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -114.522 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1191.051022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.051022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.916800 (E_RNA) where: Base-Base interactions energy: -857.185 where: short stacking energy: -361.091 Base-Backbone interact. energy: -0.819 local terms energy: -334.912942 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -101.478 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1190.742543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.742543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.827910 (E_RNA) where: Base-Base interactions energy: -863.175 where: short stacking energy: -346.455 Base-Backbone interact. energy: -0.916 local terms energy: -330.370964 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -108.210 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1114.025464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.025464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.572736 (E_RNA) where: Base-Base interactions energy: -794.423 where: short stacking energy: -323.106 Base-Backbone interact. energy: -0.174 local terms energy: -322.975863 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -99.372 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1092.926037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.926037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.708918 (E_RNA) where: Base-Base interactions energy: -785.928 where: short stacking energy: -305.032 Base-Backbone interact. energy: 9.317 local terms energy: -319.097770 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -86.419 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1046.096048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.096048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.091114 (E_RNA) where: Base-Base interactions energy: -753.430 where: short stacking energy: -314.960 Base-Backbone interact. energy: 0.118 local terms energy: -296.778237 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: 3.995 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -983.119563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.119563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.430231 (E_RNA) where: Base-Base interactions energy: -725.569 where: short stacking energy: -279.994 Base-Backbone interact. energy: 0.260 local terms energy: -267.120904 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: 9.311 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1340.286417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.286417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.844061 (E_RNA) where: Base-Base interactions energy: -955.515 where: short stacking energy: -403.164 Base-Backbone interact. energy: -1.286 local terms energy: -385.042820 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -120.617 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1270.573117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.573117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.320356 (E_RNA) where: Base-Base interactions energy: -905.534 where: short stacking energy: -387.689 Base-Backbone interact. energy: -0.532 local terms energy: -366.255062 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -117.217 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1274.623443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.623443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.874459 (E_RNA) where: Base-Base interactions energy: -933.014 where: short stacking energy: -372.904 Base-Backbone interact. energy: 0.203 local terms energy: -344.063062 where: bonds (distance) C4'-P energy: -70.240 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -101.959 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1226.758864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.931440 (E_RNA) where: Base-Base interactions energy: -862.936 where: short stacking energy: -354.660 Base-Backbone interact. energy: 0.402 local terms energy: -366.397385 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -108.004 Dist. restrs. and SS energy: 2.173 (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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1190.252934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.252934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.465482 (E_RNA) where: Base-Base interactions energy: -839.266 where: short stacking energy: -357.325 Base-Backbone interact. energy: -0.194 local terms energy: -353.005952 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -66.536 flat angles C4'-P-C4' energy: -72.477 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 2.213 (S_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: 44 Temperature: 1.150000 Total energy: -1163.016828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.016828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.548618 (E_RNA) where: Base-Base interactions energy: -832.145 where: short stacking energy: -339.896 Base-Backbone interact. energy: -1.133 local terms energy: -332.270622 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 2.532 (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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1134.899605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.899605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.382938 (E_RNA) where: Base-Base interactions energy: -805.382 where: short stacking energy: -310.640 Base-Backbone interact. energy: -0.406 local terms energy: -330.594461 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -93.772 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1080.041982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.041982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.577980 (E_RNA) where: Base-Base interactions energy: -778.545 where: short stacking energy: -303.568 Base-Backbone interact. energy: 5.449 local terms energy: -309.481783 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -93.809 Dist. restrs. and SS energy: 2.536 (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: 44 Temperature: 1.300000 Total energy: -1045.313413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.313413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.676327 (E_RNA) where: Base-Base interactions energy: -759.043 where: short stacking energy: -297.336 Base-Backbone interact. energy: 0.185 local terms energy: -292.819117 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 6.363 (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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1010.959990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.959990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.911283 (E_RNA) where: Base-Base interactions energy: -720.073 where: short stacking energy: -289.258 Base-Backbone interact. energy: -0.154 local terms energy: -298.684662 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1340.303183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.303183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.580147 (E_RNA) where: Base-Base interactions energy: -961.064 where: short stacking energy: -399.201 Base-Backbone interact. energy: -0.351 local terms energy: -380.165029 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -58.963 tors. eta vs tors. theta energy: -115.849 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: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1292.819802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.819802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.940353 (E_RNA) where: Base-Base interactions energy: -923.976 where: short stacking energy: -377.096 Base-Backbone interact. energy: 0.837 local terms energy: -371.801097 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -58.247 tors. eta vs tors. theta energy: -109.843 Dist. restrs. and SS energy: 2.121 (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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1240.326065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.326065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.939628 (E_RNA) where: Base-Base interactions energy: -871.581 where: short stacking energy: -373.195 Base-Backbone interact. energy: -0.235 local terms energy: -372.123976 where: bonds (distance) C4'-P energy: -62.168 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -114.170 Dist. restrs. and SS energy: 3.614 (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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1228.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.263534 (E_RNA) where: Base-Base interactions energy: -880.678 where: short stacking energy: -348.798 Base-Backbone interact. energy: -1.954 local terms energy: -347.631109 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -107.284 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1205.300479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.300479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.665129 (E_RNA) where: Base-Base interactions energy: -863.877 where: short stacking energy: -358.702 Base-Backbone interact. energy: -0.079 local terms energy: -342.708625 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -104.721 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: 45 Temperature: 1.150000 Total energy: -1165.927274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.927274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.739712 (E_RNA) where: Base-Base interactions energy: -834.148 where: short stacking energy: -340.348 Base-Backbone interact. energy: -2.027 local terms energy: -332.565187 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -99.384 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1138.535302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.535302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.726354 (E_RNA) where: Base-Base interactions energy: -804.321 where: short stacking energy: -325.889 Base-Backbone interact. energy: -0.641 local terms energy: -335.764961 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -57.440 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1073.187787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.187787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.649223 (E_RNA) where: Base-Base interactions energy: -779.977 where: short stacking energy: -293.129 Base-Backbone interact. energy: -2.356 local terms energy: -295.315923 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1001.458182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.458182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.918545 (E_RNA) where: Base-Base interactions energy: -713.922 where: short stacking energy: -267.303 Base-Backbone interact. energy: 0.157 local terms energy: -292.153090 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -75.723 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1007.381523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.381523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.181740 (E_RNA) where: Base-Base interactions energy: -728.582 where: short stacking energy: -294.762 Base-Backbone interact. energy: -0.190 local terms energy: -285.410330 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: 6.800 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1318.518908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.518908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.432721 (E_RNA) where: Base-Base interactions energy: -934.825 where: short stacking energy: -389.901 Base-Backbone interact. energy: -0.260 local terms energy: -385.498390 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -57.964 tors. eta vs tors. theta energy: -113.530 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1301.503666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.503666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.444671 (E_RNA) where: Base-Base interactions energy: -936.092 where: short stacking energy: -377.713 Base-Backbone interact. energy: -1.164 local terms energy: -366.188775 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -102.608 Dist. restrs. and SS energy: 1.941 (S_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: 46 Temperature: 1.000000 Total energy: -1236.085477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.085477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.536670 (E_RNA) where: Base-Base interactions energy: -895.243 where: short stacking energy: -372.486 Base-Backbone interact. energy: -0.510 local terms energy: -343.614024 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -109.870 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1223.185219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.185219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.226250 (E_RNA) where: Base-Base interactions energy: -876.104 where: short stacking energy: -380.849 Base-Backbone interact. energy: -0.571 local terms energy: -349.551357 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -117.408 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1196.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.273641 (E_RNA) where: Base-Base interactions energy: -862.447 where: short stacking energy: -351.153 Base-Backbone interact. energy: -1.271 local terms energy: -334.555768 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -105.894 Dist. restrs. and SS energy: 1.503 (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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1136.775378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.775378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.607309 (E_RNA) where: Base-Base interactions energy: -799.365 where: short stacking energy: -315.198 Base-Backbone interact. energy: -0.571 local terms energy: -339.671799 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -92.606 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1151.034205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.034205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.704126 (E_RNA) where: Base-Base interactions energy: -833.054 where: short stacking energy: -345.178 Base-Backbone interact. energy: -0.557 local terms energy: -319.092877 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -100.037 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1057.500213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.500213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.146386 (E_RNA) where: Base-Base interactions energy: -754.882 where: short stacking energy: -297.019 Base-Backbone interact. energy: -0.669 local terms energy: -305.595839 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: 3.646 (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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -971.778964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.778964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.622159 (E_RNA) where: Base-Base interactions energy: -697.227 where: short stacking energy: -277.098 Base-Backbone interact. energy: 3.219 local terms energy: -285.614664 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: 7.843 (S_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: 46 Temperature: 1.350000 Total energy: -1041.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.294979 (E_RNA) where: Base-Base interactions energy: -754.676 where: short stacking energy: -310.968 Base-Backbone interact. energy: -0.472 local terms energy: -290.146308 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 3.511 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1320.246032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.246032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.993322 (E_RNA) where: Base-Base interactions energy: -938.369 where: short stacking energy: -387.315 Base-Backbone interact. energy: -0.733 local terms energy: -382.890734 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -56.025 tors. eta vs tors. theta energy: -108.923 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1284.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.746253 (E_RNA) where: Base-Base interactions energy: -926.153 where: short stacking energy: -371.510 Base-Backbone interact. energy: -1.101 local terms energy: -359.492079 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -108.145 Dist. restrs. and SS energy: 1.931 (S_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: 47 Temperature: 1.000000 Total energy: -1249.297651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.297651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.973187 (E_RNA) where: Base-Base interactions energy: -882.512 where: short stacking energy: -366.362 Base-Backbone interact. energy: 1.247 local terms energy: -369.707928 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -59.286 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1242.921188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.921188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.343686 (E_RNA) where: Base-Base interactions energy: -873.983 where: short stacking energy: -371.470 Base-Backbone interact. energy: -0.338 local terms energy: -370.022717 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -106.072 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1197.890904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.890904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.880298 (E_RNA) where: Base-Base interactions energy: -858.643 where: short stacking energy: -352.451 Base-Backbone interact. energy: -0.355 local terms energy: -340.881764 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -105.407 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1148.959295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.959295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.134269 (E_RNA) where: Base-Base interactions energy: -834.349 where: short stacking energy: -312.992 Base-Backbone interact. energy: -0.504 local terms energy: -316.280941 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -96.802 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1142.787050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.787050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.531830 (E_RNA) where: Base-Base interactions energy: -820.098 where: short stacking energy: -338.906 Base-Backbone interact. energy: -0.639 local terms energy: -324.795102 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -97.269 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1038.999534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.999534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.239850 (E_RNA) where: Base-Base interactions energy: -751.168 where: short stacking energy: -297.778 Base-Backbone interact. energy: 1.485 local terms energy: -298.557679 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -982.309912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.309912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.873954 (E_RNA) where: Base-Base interactions energy: -710.631 where: short stacking energy: -262.746 Base-Backbone interact. energy: 0.426 local terms energy: -278.669523 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: 6.564 (S_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: 47 Temperature: 1.350000 Total energy: -1040.475990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.475990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.673734 (E_RNA) where: Base-Base interactions energy: -729.184 where: short stacking energy: -291.215 Base-Backbone interact. energy: -1.389 local terms energy: -314.100148 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -88.324 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1310.772376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.772376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.266197 (E_RNA) where: Base-Base interactions energy: -907.449 where: short stacking energy: -377.206 Base-Backbone interact. energy: -1.500 local terms energy: -404.317770 where: bonds (distance) C4'-P energy: -77.429 bonds (distance) P-C4' energy: -71.949 flat angles C4'-P-C4' energy: -79.662 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -115.788 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1302.504164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.504164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.933811 (E_RNA) where: Base-Base interactions energy: -942.142 where: short stacking energy: -381.550 Base-Backbone interact. energy: -0.486 local terms energy: -361.305817 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -107.838 Dist. restrs. and SS energy: 1.430 (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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1249.617448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.617448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.957394 (E_RNA) where: Base-Base interactions energy: -883.943 where: short stacking energy: -357.760 Base-Backbone interact. energy: -2.113 local terms energy: -365.900659 where: bonds (distance) C4'-P energy: -66.466 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -99.943 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1225.345409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.345409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.512143 (E_RNA) where: Base-Base interactions energy: -886.702 where: short stacking energy: -353.656 Base-Backbone interact. energy: 1.164 local terms energy: -342.974481 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -109.301 Dist. restrs. and SS energy: 3.167 (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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1223.278221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.278221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.492007 (E_RNA) where: Base-Base interactions energy: -862.408 where: short stacking energy: -359.611 Base-Backbone interact. energy: -0.471 local terms energy: -362.613185 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -107.135 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1159.244697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.244697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.223971 (E_RNA) where: Base-Base interactions energy: -844.350 where: short stacking energy: -338.070 Base-Backbone interact. energy: -0.481 local terms energy: -317.392934 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -97.121 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1157.952307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.952307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.559791 (E_RNA) where: Base-Base interactions energy: -821.215 where: short stacking energy: -328.583 Base-Backbone interact. energy: -1.183 local terms energy: -337.161416 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. 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: -1050.744258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.744258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.717585 (E_RNA) where: Base-Base interactions energy: -748.180 where: short stacking energy: -302.469 Base-Backbone interact. energy: -0.577 local terms energy: -307.960950 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1063.917255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.917255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.967569 (E_RNA) where: Base-Base interactions energy: -759.069 where: short stacking energy: -303.532 Base-Backbone interact. energy: -0.319 local terms energy: -307.578909 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -84.187 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -971.632730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.632730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.153642 (E_RNA) where: Base-Base interactions energy: -688.182 where: short stacking energy: -257.794 Base-Backbone interact. energy: -0.582 local terms energy: -291.389004 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1314.556062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.556062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.607694 (E_RNA) where: Base-Base interactions energy: -913.466 where: short stacking energy: -379.252 Base-Backbone interact. energy: -0.884 local terms energy: -402.258339 where: bonds (distance) C4'-P energy: -64.483 bonds (distance) P-C4' energy: -81.707 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -60.656 tors. eta vs tors. theta energy: -116.521 Dist. restrs. and SS energy: 2.052 (S_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: 49 Temperature: 0.950000 Total energy: -1301.576619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.576619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.042084 (E_RNA) where: Base-Base interactions energy: -937.660 where: short stacking energy: -377.555 Base-Backbone interact. energy: 1.614 local terms energy: -366.996072 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -60.052 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1234.201131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.201131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.058860 (E_RNA) where: Base-Base interactions energy: -869.123 where: short stacking energy: -355.136 Base-Backbone interact. energy: -0.903 local terms energy: -366.388913 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -103.902 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1223.517765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.517765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.896544 (E_RNA) where: Base-Base interactions energy: -858.539 where: short stacking energy: -349.408 Base-Backbone interact. energy: -0.730 local terms energy: -367.627991 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -108.976 Dist. restrs. and SS energy: 3.379 (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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1197.583603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.583603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.699591 (E_RNA) where: Base-Base interactions energy: -842.022 where: short stacking energy: -342.488 Base-Backbone interact. energy: -0.650 local terms energy: -357.401898 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -105.306 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1189.830139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.830139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.906837 (E_RNA) where: Base-Base interactions energy: -852.004 where: short stacking energy: -351.652 Base-Backbone interact. energy: 0.934 local terms energy: -340.836565 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -108.441 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1146.425707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.425707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.153566 (E_RNA) where: Base-Base interactions energy: -828.346 where: short stacking energy: -318.118 Base-Backbone interact. energy: -0.471 local terms energy: -319.336749 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1107.166344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.166344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.101277 (E_RNA) where: Base-Base interactions energy: -792.663 where: short stacking energy: -326.036 Base-Backbone interact. energy: -0.472 local terms energy: -315.966296 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -62.075 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -98.426 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1047.670858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.670858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.128481 (E_RNA) where: Base-Base interactions energy: -743.782 where: short stacking energy: -294.694 Base-Backbone interact. energy: -0.694 local terms energy: -307.652618 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -87.639 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -998.275495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.275495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.477395 (E_RNA) where: Base-Base interactions energy: -715.467 where: short stacking energy: -286.054 Base-Backbone interact. energy: -0.034 local terms energy: -287.976205 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: 5.202 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1300.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.415126 (E_RNA) where: Base-Base interactions energy: -905.077 where: short stacking energy: -385.359 Base-Backbone interact. energy: -0.681 local terms energy: -396.657218 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -84.180 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -113.259 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1293.670093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.670093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.294281 (E_RNA) where: Base-Base interactions energy: -909.602 where: short stacking energy: -366.459 Base-Backbone interact. energy: -1.440 local terms energy: -384.359918 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -113.978 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1243.472540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.472540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.718804 (E_RNA) where: Base-Base interactions energy: -882.781 where: short stacking energy: -357.246 Base-Backbone interact. energy: -0.454 local terms energy: -362.483760 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -75.833 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -111.028 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1224.379291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.379291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.263428 (E_RNA) where: Base-Base interactions energy: -866.337 where: short stacking energy: -371.551 Base-Backbone interact. energy: -1.067 local terms energy: -358.859985 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -108.617 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1202.919244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.919244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.366601 (E_RNA) where: Base-Base interactions energy: -872.591 where: short stacking energy: -356.070 Base-Backbone interact. energy: -0.302 local terms energy: -332.473427 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -112.760 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. 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: -1177.620606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.620606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.178403 (E_RNA) where: Base-Base interactions energy: -834.992 where: short stacking energy: -336.475 Base-Backbone interact. energy: 1.003 local terms energy: -345.189582 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -101.967 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1142.649860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.649860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.297177 (E_RNA) where: Base-Base interactions energy: -807.211 where: short stacking energy: -327.548 Base-Backbone interact. energy: 0.300 local terms energy: -337.386380 where: bonds (distance) C4'-P energy: -62.784 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -99.055 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1152.714996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.714996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.538186 (E_RNA) where: Base-Base interactions energy: -819.266 where: short stacking energy: -312.717 Base-Backbone interact. energy: -1.675 local terms energy: -333.597754 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -100.934 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1029.318278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.318278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.374452 (E_RNA) where: Base-Base interactions energy: -759.038 where: short stacking energy: -291.927 Base-Backbone interact. energy: 0.679 local terms energy: -278.015432 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 7.056 (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: 50 Temperature: 1.350000 Total energy: -1043.297333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.297333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.604007 (E_RNA) where: Base-Base interactions energy: -759.513 where: short stacking energy: -301.290 Base-Backbone interact. energy: -0.677 local terms energy: -286.414310 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: 3.307 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1317.187870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.187870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.532291 (E_RNA) where: Base-Base interactions energy: -926.505 where: short stacking energy: -400.651 Base-Backbone interact. energy: -0.982 local terms energy: -392.044804 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -76.887 flat angles C4'-P-C4' energy: -76.587 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -117.268 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1286.842057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.842057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.381463 (E_RNA) where: Base-Base interactions energy: -923.530 where: short stacking energy: -374.452 Base-Backbone interact. energy: -0.877 local terms energy: -363.973720 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -58.299 tors. eta vs tors. theta energy: -107.646 Dist. restrs. and SS energy: 1.539 (S_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: -1259.311029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.311029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.745077 (E_RNA) where: Base-Base interactions energy: -887.834 where: short stacking energy: -347.703 Base-Backbone interact. energy: -0.572 local terms energy: -373.338990 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -68.063 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -59.317 tors. eta vs tors. theta energy: -101.818 Dist. restrs. and SS energy: 2.434 (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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1223.995843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.995843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.850633 (E_RNA) where: Base-Base interactions energy: -878.780 where: short stacking energy: -362.430 Base-Backbone interact. energy: -1.257 local terms energy: -346.814055 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -108.800 Dist. restrs. and SS energy: 2.855 (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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1199.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.342626 (E_RNA) where: Base-Base interactions energy: -842.276 where: short stacking energy: -348.294 Base-Backbone interact. energy: -0.184 local terms energy: -358.882721 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -109.021 Dist. restrs. and SS energy: 1.526 (S_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: 51 Temperature: 1.150000 Total energy: -1194.621703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.621703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.394995 (E_RNA) where: Base-Base interactions energy: -857.254 where: short stacking energy: -349.241 Base-Backbone interact. energy: -0.233 local terms energy: -338.907797 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -77.093 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -108.893 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1164.009498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.009498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.260997 (E_RNA) where: Base-Base interactions energy: -837.754 where: short stacking energy: -338.850 Base-Backbone interact. energy: -1.134 local terms energy: -326.372807 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -97.635 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1133.281328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.281328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.132281 (E_RNA) where: Base-Base interactions energy: -804.250 where: short stacking energy: -328.484 Base-Backbone interact. energy: -0.145 local terms energy: -331.737215 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -106.353 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1048.787777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.787777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.501527 (E_RNA) where: Base-Base interactions energy: -769.645 where: short stacking energy: -306.051 Base-Backbone interact. energy: -2.202 local terms energy: -281.654680 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -92.368 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1030.090658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.090658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.548178 (E_RNA) where: Base-Base interactions energy: -730.030 where: short stacking energy: -284.595 Base-Backbone interact. energy: 0.344 local terms energy: -302.862450 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1316.252395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.252395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.549328 (E_RNA) where: Base-Base interactions energy: -942.132 where: short stacking energy: -375.193 Base-Backbone interact. energy: 1.629 local terms energy: -379.046165 where: bonds (distance) C4'-P energy: -67.417 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -59.528 tors. eta vs tors. theta energy: -112.763 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1299.938860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.938860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.532548 (E_RNA) where: Base-Base interactions energy: -913.917 where: short stacking energy: -381.288 Base-Backbone interact. energy: 0.336 local terms energy: -387.950885 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -68.557 flat angles C4'-P-C4' energy: -84.912 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -118.437 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1272.154434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.154434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.677914 (E_RNA) where: Base-Base interactions energy: -898.174 where: short stacking energy: -387.858 Base-Backbone interact. energy: -0.345 local terms energy: -375.158818 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -69.079 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -111.993 Dist. restrs. and SS energy: 1.523 (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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1250.575161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.575161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.279413 (E_RNA) where: Base-Base interactions energy: -886.982 where: short stacking energy: -357.759 Base-Backbone interact. energy: -0.113 local terms energy: -365.184292 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1200.780393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.780393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.946954 (E_RNA) where: Base-Base interactions energy: -855.157 where: short stacking energy: -351.883 Base-Backbone interact. energy: -0.753 local terms energy: -346.037102 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -71.383 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -105.439 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1169.252731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.252731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.557712 (E_RNA) where: Base-Base interactions energy: -829.554 where: short stacking energy: -334.555 Base-Backbone interact. energy: -0.962 local terms energy: -341.041254 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -73.005 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -103.805 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1153.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.781988 (E_RNA) where: Base-Base interactions energy: -825.072 where: short stacking energy: -345.229 Base-Backbone interact. energy: -0.267 local terms energy: -330.442898 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -71.822 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -108.071 Dist. restrs. and SS energy: 1.847 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1116.840878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.840878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.367493 (E_RNA) where: Base-Base interactions energy: -812.379 where: short stacking energy: -334.863 Base-Backbone interact. energy: -0.612 local terms energy: -306.376830 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -102.414 Dist. restrs. and SS energy: 2.527 (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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1027.747220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.747220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.828502 (E_RNA) where: Base-Base interactions energy: -725.795 where: short stacking energy: -276.508 Base-Backbone interact. energy: -1.108 local terms energy: -304.925649 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: 4.081 (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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1054.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.629877 (E_RNA) where: Base-Base interactions energy: -770.546 where: short stacking energy: -305.692 Base-Backbone interact. energy: 0.766 local terms energy: -290.850566 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -90.199 Dist. restrs. and SS energy: 5.736 (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: 53 Temperature: 0.900000 Total energy: -1315.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.235501 (E_RNA) where: Base-Base interactions energy: -941.145 where: short stacking energy: -392.828 Base-Backbone interact. energy: -0.756 local terms energy: -375.334364 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -75.406 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -111.477 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1270.546453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.546453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.353477 (E_RNA) where: Base-Base interactions energy: -895.032 where: short stacking energy: -369.524 Base-Backbone interact. energy: -2.110 local terms energy: -376.211209 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -52.101 tors. eta vs tors. theta energy: -115.431 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. 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: -1272.166824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.166824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.132173 (E_RNA) where: Base-Base interactions energy: -895.983 where: short stacking energy: -368.350 Base-Backbone interact. energy: 1.604 local terms energy: -379.753209 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -111.671 Dist. restrs. and SS energy: 1.965 (S_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: -1227.807919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.807919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.559718 (E_RNA) where: Base-Base interactions energy: -869.406 where: short stacking energy: -344.376 Base-Backbone interact. energy: -1.735 local terms energy: -358.418699 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -106.944 Dist. restrs. and SS energy: 1.752 (S_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: 53 Temperature: 1.100000 Total energy: -1216.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.430161 (E_RNA) where: Base-Base interactions energy: -870.667 where: short stacking energy: -358.987 Base-Backbone interact. energy: -0.234 local terms energy: -348.528950 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -101.894 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1181.310134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.310134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.949123 (E_RNA) where: Base-Base interactions energy: -836.799 where: short stacking energy: -333.131 Base-Backbone interact. energy: 0.920 local terms energy: -347.069798 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -101.828 Dist. restrs. and SS energy: 1.639 (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: 53 Temperature: 1.200000 Total energy: -1153.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.230358 (E_RNA) where: Base-Base interactions energy: -819.370 where: short stacking energy: -325.089 Base-Backbone interact. energy: -1.199 local terms energy: -334.661874 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -100.452 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1128.987726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.987726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.886883 (E_RNA) where: Base-Base interactions energy: -811.234 where: short stacking energy: -324.677 Base-Backbone interact. energy: -1.733 local terms energy: -317.919283 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -96.072 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1046.512721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.512721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.632521 (E_RNA) where: Base-Base interactions energy: -761.518 where: short stacking energy: -312.860 Base-Backbone interact. energy: -0.129 local terms energy: -288.984731 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -67.094 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -89.336 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1031.800531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.800531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.713998 (E_RNA) where: Base-Base interactions energy: -739.435 where: short stacking energy: -286.828 Base-Backbone interact. energy: 3.063 local terms energy: -298.342564 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1310.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.153279 (E_RNA) where: Base-Base interactions energy: -920.611 where: short stacking energy: -379.743 Base-Backbone interact. energy: -0.397 local terms energy: -391.144771 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -73.957 flat angles C4'-P-C4' energy: -83.933 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -109.761 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1288.073576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.073576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.109746 (E_RNA) where: Base-Base interactions energy: -919.074 where: short stacking energy: -391.261 Base-Backbone interact. energy: -0.140 local terms energy: -370.895143 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -109.460 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. 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: -1281.802013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.802013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.386085 (E_RNA) where: Base-Base interactions energy: -901.550 where: short stacking energy: -383.814 Base-Backbone interact. energy: -0.130 local terms energy: -382.705885 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -113.997 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1219.921577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.921577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.971718 (E_RNA) where: Base-Base interactions energy: -852.831 where: short stacking energy: -354.777 Base-Backbone interact. energy: 1.434 local terms energy: -372.575369 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -106.746 Dist. restrs. and SS energy: 4.050 (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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1229.873336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.873336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.950260 (E_RNA) where: Base-Base interactions energy: -887.574 where: short stacking energy: -361.898 Base-Backbone interact. energy: -0.294 local terms energy: -343.082636 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -103.550 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1207.474417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.474417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.100357 (E_RNA) where: Base-Base interactions energy: -851.309 where: short stacking energy: -366.789 Base-Backbone interact. energy: -1.054 local terms energy: -357.737223 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -113.731 Dist. restrs. and SS energy: 2.626 (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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1172.611108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.611108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.704239 (E_RNA) where: Base-Base interactions energy: -836.606 where: short stacking energy: -334.030 Base-Backbone interact. energy: -2.123 local terms energy: -336.387688 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -101.914 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1108.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.562052 (E_RNA) where: Base-Base interactions energy: -806.426 where: short stacking energy: -330.059 Base-Backbone interact. energy: -0.767 local terms energy: -304.368703 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1078.168802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.168802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.670848 (E_RNA) where: Base-Base interactions energy: -787.101 where: short stacking energy: -312.715 Base-Backbone interact. energy: -1.661 local terms energy: -293.909015 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -92.900 Dist. restrs. and SS energy: 4.502 (S_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: 54 Temperature: 1.350000 Total energy: -1043.554575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.554575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.323660 (E_RNA) where: Base-Base interactions energy: -754.582 where: short stacking energy: -297.306 Base-Backbone interact. energy: -0.267 local terms energy: -295.474480 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -71.370 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1295.811035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.811035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.732055 (E_RNA) where: Base-Base interactions energy: -907.293 where: short stacking energy: -375.690 Base-Backbone interact. energy: -0.379 local terms energy: -391.059742 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -86.513 flat angles P-C4'-P energy: -57.879 tors. eta vs tors. theta energy: -110.614 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1285.142640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.132406 (E_RNA) where: Base-Base interactions energy: -896.353 where: short stacking energy: -377.095 Base-Backbone interact. energy: -0.411 local terms energy: -390.369310 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -77.805 flat angles C4'-P-C4' energy: -76.993 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -109.985 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1256.381560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.381560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.540670 (E_RNA) where: Base-Base interactions energy: -879.482 where: short stacking energy: -366.738 Base-Backbone interact. energy: 0.339 local terms energy: -379.397588 where: bonds (distance) C4'-P energy: -66.868 bonds (distance) P-C4' energy: -72.099 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -58.022 tors. eta vs tors. theta energy: -109.627 Dist. restrs. and SS energy: 2.159 (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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1250.892444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.892444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.416344 (E_RNA) where: Base-Base interactions energy: -903.347 where: short stacking energy: -383.386 Base-Backbone interact. energy: -0.743 local terms energy: -349.326402 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -72.398 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -114.856 Dist. restrs. and SS energy: 2.524 (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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1200.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.714489 (E_RNA) where: Base-Base interactions energy: -843.294 where: short stacking energy: -341.186 Base-Backbone interact. energy: 0.150 local terms energy: -358.570424 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -105.757 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1204.146214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.146214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.739600 (E_RNA) where: Base-Base interactions energy: -854.222 where: short stacking energy: -355.057 Base-Backbone interact. energy: -0.674 local terms energy: -350.843615 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -109.708 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1164.290951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.390964 (E_RNA) where: Base-Base interactions energy: -847.657 where: short stacking energy: -330.472 Base-Backbone interact. energy: -0.770 local terms energy: -317.963920 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -99.355 Dist. restrs. and SS energy: 2.100 (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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1111.791492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.791492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.540003 (E_RNA) where: Base-Base interactions energy: -789.420 where: short stacking energy: -304.882 Base-Backbone interact. energy: -1.498 local terms energy: -323.622575 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -94.479 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1086.599736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.599736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.082255 (E_RNA) where: Base-Base interactions energy: -797.391 where: short stacking energy: -315.463 Base-Backbone interact. energy: -0.166 local terms energy: -292.524611 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -100.033 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -994.714420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.714420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.321588 (E_RNA) where: Base-Base interactions energy: -732.215 where: short stacking energy: -286.863 Base-Backbone interact. energy: 1.257 local terms energy: -269.363616 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1295.354370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.354370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.844743 (E_RNA) where: Base-Base interactions energy: -904.016 where: short stacking energy: -370.660 Base-Backbone interact. energy: -1.396 local terms energy: -391.432273 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -57.622 tors. eta vs tors. theta energy: -113.667 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1275.601836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.601836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.745607 (E_RNA) where: Base-Base interactions energy: -886.778 where: short stacking energy: -371.901 Base-Backbone interact. energy: 1.598 local terms energy: -392.565685 where: bonds (distance) C4'-P energy: -73.987 bonds (distance) P-C4' energy: -75.685 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -114.639 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1270.851694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.851694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.594866 (E_RNA) where: Base-Base interactions energy: -885.429 where: short stacking energy: -369.273 Base-Backbone interact. energy: -1.484 local terms energy: -385.681219 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -113.327 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1256.896281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.896281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.921189 (E_RNA) where: Base-Base interactions energy: -885.077 where: short stacking energy: -357.257 Base-Backbone interact. energy: -2.263 local terms energy: -371.581508 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -113.073 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1218.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.717521 (E_RNA) where: Base-Base interactions energy: -853.982 where: short stacking energy: -364.788 Base-Backbone interact. energy: -1.105 local terms energy: -365.630368 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -111.511 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1192.957343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.957343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.996645 (E_RNA) where: Base-Base interactions energy: -848.704 where: short stacking energy: -342.461 Base-Backbone interact. energy: -0.173 local terms energy: -346.119192 where: bonds (distance) C4'-P energy: -63.540 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -49.299 tors. eta vs tors. theta energy: -104.615 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1156.828025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.828025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.854674 (E_RNA) where: Base-Base interactions energy: -814.385 where: short stacking energy: -326.348 Base-Backbone interact. energy: 0.661 local terms energy: -344.130567 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -100.702 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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1098.929752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.929752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.463690 (E_RNA) where: Base-Base interactions energy: -814.591 where: short stacking energy: -316.155 Base-Backbone interact. energy: 3.456 local terms energy: -290.328576 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: 2.534 (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: 56 Temperature: 1.300000 Total energy: -1100.153633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.153633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.481908 (E_RNA) where: Base-Base interactions energy: -808.846 where: short stacking energy: -319.603 Base-Backbone interact. energy: -0.335 local terms energy: -293.300339 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1012.406716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.406716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.709512 (E_RNA) where: Base-Base interactions energy: -729.515 where: short stacking energy: -298.911 Base-Backbone interact. energy: -0.597 local terms energy: -289.597365 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1305.968446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.968446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.255239 (E_RNA) where: Base-Base interactions energy: -919.934 where: short stacking energy: -366.972 Base-Backbone interact. energy: -0.738 local terms energy: -386.583383 where: bonds (distance) C4'-P energy: -67.175 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -62.130 tors. eta vs tors. theta energy: -111.274 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1287.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.053869 (E_RNA) where: Base-Base interactions energy: -930.035 where: short stacking energy: -381.229 Base-Backbone interact. energy: 0.061 local terms energy: -359.080580 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -76.669 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -113.575 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: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1248.435100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.435100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.370034 (E_RNA) where: Base-Base interactions energy: -899.072 where: short stacking energy: -371.647 Base-Backbone interact. energy: 0.086 local terms energy: -351.383936 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -112.201 Dist. restrs. and SS energy: 1.935 (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: 57 Temperature: 1.050000 Total energy: -1251.515380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.515380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.625465 (E_RNA) where: Base-Base interactions energy: -877.944 where: short stacking energy: -369.090 Base-Backbone interact. energy: -0.814 local terms energy: -374.867838 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -117.514 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1219.775954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.860848 (E_RNA) where: Base-Base interactions energy: -871.830 where: short stacking energy: -364.709 Base-Backbone interact. energy: 0.805 local terms energy: -350.836444 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -54.822 tors. eta vs tors. theta energy: -103.570 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1225.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.785724 (E_RNA) where: Base-Base interactions energy: -879.150 where: short stacking energy: -368.388 Base-Backbone interact. energy: -0.137 local terms energy: -347.499051 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -108.513 Dist. restrs. and SS energy: 1.506 (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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1126.719706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.719706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.727775 (E_RNA) where: Base-Base interactions energy: -808.000 where: short stacking energy: -329.801 Base-Backbone interact. energy: 0.714 local terms energy: -322.442348 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -94.459 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1122.904391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.904391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.597636 (E_RNA) where: Base-Base interactions energy: -804.922 where: short stacking energy: -332.843 Base-Backbone interact. energy: -0.472 local terms energy: -319.204007 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -99.773 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1082.902576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.902576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.781391 (E_RNA) where: Base-Base interactions energy: -774.649 where: short stacking energy: -293.471 Base-Backbone interact. energy: 0.103 local terms energy: -312.236193 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -83.470 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1003.312201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.312201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.803798 (E_RNA) where: Base-Base interactions energy: -716.583 where: short stacking energy: -290.908 Base-Backbone interact. energy: 0.486 local terms energy: -290.706754 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1304.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.953780 (E_RNA) where: Base-Base interactions energy: -908.096 where: short stacking energy: -371.449 Base-Backbone interact. energy: -2.102 local terms energy: -396.755607 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -114.743 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1279.899272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.899272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.077297 (E_RNA) where: Base-Base interactions energy: -890.922 where: short stacking energy: -357.900 Base-Backbone interact. energy: 0.050 local terms energy: -391.205346 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -82.597 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -108.763 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1258.264442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.264442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.555844 (E_RNA) where: Base-Base interactions energy: -896.702 where: short stacking energy: -371.516 Base-Backbone interact. energy: -1.359 local terms energy: -361.494962 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -112.720 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1234.319950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.319950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.011471 (E_RNA) where: Base-Base interactions energy: -878.541 where: short stacking energy: -361.964 Base-Backbone interact. energy: -1.446 local terms energy: -356.024894 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -113.645 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1213.492125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.492125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.305172 (E_RNA) where: Base-Base interactions energy: -863.673 where: short stacking energy: -343.419 Base-Backbone interact. energy: -0.274 local terms energy: -352.357873 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -100.999 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1186.523590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.523590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.561472 (E_RNA) where: Base-Base interactions energy: -845.688 where: short stacking energy: -341.200 Base-Backbone interact. energy: 0.812 local terms energy: -343.685060 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -103.913 Dist. restrs. and SS energy: 2.038 (S_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: -1141.781035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.781035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.975924 (E_RNA) where: Base-Base interactions energy: -817.596 where: short stacking energy: -330.452 Base-Backbone interact. energy: 0.247 local terms energy: -327.626173 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -93.479 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1127.318147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.318147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.498668 (E_RNA) where: Base-Base interactions energy: -812.952 where: short stacking energy: -321.288 Base-Backbone interact. energy: 0.896 local terms energy: -316.441792 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -95.824 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1067.464784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.464784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.387534 (E_RNA) where: Base-Base interactions energy: -771.046 where: short stacking energy: -297.158 Base-Backbone interact. energy: -2.617 local terms energy: -297.725191 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1023.946881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.946881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.929966 (E_RNA) where: Base-Base interactions energy: -746.033 where: short stacking energy: -291.687 Base-Backbone interact. energy: 0.175 local terms energy: -283.071745 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1300.252964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.252964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.933474 (E_RNA) where: Base-Base interactions energy: -909.541 where: short stacking energy: -375.875 Base-Backbone interact. energy: -1.524 local terms energy: -390.867875 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -82.850 flat angles P-C4'-P energy: -59.511 tors. eta vs tors. theta energy: -112.920 Dist. restrs. and SS energy: 1.681 (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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1291.498058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.498058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.292779 (E_RNA) where: Base-Base interactions energy: -922.696 where: short stacking energy: -374.027 Base-Backbone interact. energy: -3.307 local terms energy: -367.290073 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -70.944 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -120.629 Dist. restrs. and SS energy: 1.795 (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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1253.935970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.935970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.137992 (E_RNA) where: Base-Base interactions energy: -889.704 where: short stacking energy: -363.458 Base-Backbone interact. energy: 0.387 local terms energy: -366.820257 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -52.683 tors. eta vs tors. theta energy: -110.108 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1238.062569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.062569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.338281 (E_RNA) where: Base-Base interactions energy: -889.535 where: short stacking energy: -349.340 Base-Backbone interact. energy: -1.272 local terms energy: -348.531457 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -98.155 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1204.404272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.404272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.902422 (E_RNA) where: Base-Base interactions energy: -858.171 where: short stacking energy: -348.800 Base-Backbone interact. energy: -1.432 local terms energy: -346.299888 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -107.497 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1185.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.723655 (E_RNA) where: Base-Base interactions energy: -842.897 where: short stacking energy: -347.991 Base-Backbone interact. energy: -0.349 local terms energy: -344.477494 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -110.281 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1120.488043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.488043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.703294 (E_RNA) where: Base-Base interactions energy: -810.065 where: short stacking energy: -319.395 Base-Backbone interact. energy: -0.296 local terms energy: -312.341905 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -91.330 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1139.659714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.659714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.450483 (E_RNA) where: Base-Base interactions energy: -827.349 where: short stacking energy: -347.059 Base-Backbone interact. energy: -0.545 local terms energy: -314.556354 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -104.042 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1060.919040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.919040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.261784 (E_RNA) where: Base-Base interactions energy: -796.324 where: short stacking energy: -311.328 Base-Backbone interact. energy: -0.867 local terms energy: -271.070080 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -82.673 Dist. restrs. and SS energy: 7.343 (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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1008.237327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.237327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.799262 (E_RNA) where: Base-Base interactions energy: -712.489 where: short stacking energy: -290.750 Base-Backbone interact. energy: 0.128 local terms energy: -304.438382 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -91.406 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1318.741708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.741708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.597434 (E_RNA) where: Base-Base interactions energy: -931.349 where: short stacking energy: -391.069 Base-Backbone interact. energy: -2.097 local terms energy: -387.151777 where: bonds (distance) C4'-P energy: -68.319 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -78.279 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -116.417 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1289.886135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.886135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.874576 (E_RNA) where: Base-Base interactions energy: -908.942 where: short stacking energy: -374.879 Base-Backbone interact. energy: -0.927 local terms energy: -382.005867 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -117.402 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1262.401401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.401401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.528040 (E_RNA) where: Base-Base interactions energy: -887.130 where: short stacking energy: -360.807 Base-Backbone interact. energy: 1.968 local terms energy: -380.366081 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -72.827 flat angles C4'-P-C4' energy: -79.035 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -112.000 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1238.007883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.755939 (E_RNA) where: Base-Base interactions energy: -880.990 where: short stacking energy: -356.403 Base-Backbone interact. energy: 1.168 local terms energy: -359.933752 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 1.748 (S_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: -1201.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.016482 (E_RNA) where: Base-Base interactions energy: -861.388 where: short stacking energy: -355.621 Base-Backbone interact. energy: 1.595 local terms energy: -343.258095 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1174.987182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.987182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.536996 (E_RNA) where: Base-Base interactions energy: -819.999 where: short stacking energy: -322.018 Base-Backbone interact. energy: -1.399 local terms energy: -356.138745 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -70.105 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -100.439 Dist. restrs. and SS energy: 2.550 (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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1141.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.487735 (E_RNA) where: Base-Base interactions energy: -806.627 where: short stacking energy: -316.900 Base-Backbone interact. energy: -1.830 local terms energy: -336.112557 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -90.611 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1100.893254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.893254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.026340 (E_RNA) where: Base-Base interactions energy: -778.957 where: short stacking energy: -308.220 Base-Backbone interact. energy: -0.013 local terms energy: -324.055949 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1061.760835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.760835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.323496 (E_RNA) where: Base-Base interactions energy: -748.968 where: short stacking energy: -300.530 Base-Backbone interact. energy: 0.076 local terms energy: -315.431424 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -68.802 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -85.578 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1033.487445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.487445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.467068 (E_RNA) where: Base-Base interactions energy: -742.399 where: short stacking energy: -295.638 Base-Backbone interact. energy: -0.652 local terms energy: -295.416518 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: 4.980 (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: 61 Temperature: 0.900000 Total energy: -1305.849650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.849650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.711676 (E_RNA) where: Base-Base interactions energy: -924.761 where: short stacking energy: -375.877 Base-Backbone interact. energy: -0.892 local terms energy: -382.058724 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -73.932 flat angles C4'-P-C4' energy: -79.996 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -109.099 Dist. restrs. and SS energy: 1.862 (S_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: 61 Temperature: 0.950000 Total energy: -1291.225879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.225879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.297249 (E_RNA) where: Base-Base interactions energy: -909.464 where: short stacking energy: -384.938 Base-Backbone interact. energy: -0.587 local terms energy: -383.246581 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -54.908 tors. eta vs tors. theta energy: -118.239 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1264.932380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.932380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.769905 (E_RNA) where: Base-Base interactions energy: -896.313 where: short stacking energy: -369.689 Base-Backbone interact. energy: -0.210 local terms energy: -370.246770 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -50.986 tors. eta vs tors. theta energy: -116.711 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1233.357601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.357601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.385661 (E_RNA) where: Base-Base interactions energy: -886.185 where: short stacking energy: -365.306 Base-Backbone interact. energy: -0.676 local terms energy: -348.525471 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -110.428 Dist. restrs. and SS energy: 2.028 (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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1227.728260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.728260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.639466 (E_RNA) where: Base-Base interactions energy: -874.483 where: short stacking energy: -355.786 Base-Backbone interact. energy: -0.415 local terms energy: -354.741688 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -109.160 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1184.875566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.875566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.256832 (E_RNA) where: Base-Base interactions energy: -854.179 where: short stacking energy: -335.864 Base-Backbone interact. energy: 3.415 local terms energy: -336.492948 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -98.925 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1182.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.541944 (E_RNA) where: Base-Base interactions energy: -837.859 where: short stacking energy: -336.682 Base-Backbone interact. energy: -2.289 local terms energy: -345.393449 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -58.419 tors. eta vs tors. theta energy: -98.674 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1094.143274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.143274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.667421 (E_RNA) where: Base-Base interactions energy: -798.418 where: short stacking energy: -317.637 Base-Backbone interact. energy: -0.298 local terms energy: -297.952012 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: 2.524 (S_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: 61 Temperature: 1.300000 Total energy: -1076.657675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.657675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.984140 (E_RNA) where: Base-Base interactions energy: -778.981 where: short stacking energy: -311.279 Base-Backbone interact. energy: 0.535 local terms energy: -299.538375 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -96.878 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1045.584308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.584308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.998365 (E_RNA) where: Base-Base interactions energy: -743.234 where: short stacking energy: -291.204 Base-Backbone interact. energy: -0.007 local terms energy: -303.757473 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -85.060 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1296.046992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.046992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.555834 (E_RNA) where: Base-Base interactions energy: -898.756 where: short stacking energy: -393.406 Base-Backbone interact. energy: -0.433 local terms energy: -400.366689 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -75.654 flat angles C4'-P-C4' energy: -77.702 flat angles P-C4'-P energy: -57.943 tors. eta vs tors. theta energy: -116.754 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1284.346206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.346206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.734700 (E_RNA) where: Base-Base interactions energy: -895.028 where: short stacking energy: -377.950 Base-Backbone interact. energy: -0.724 local terms energy: -391.214056 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -86.975 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -115.066 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1258.619296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.619296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.507229 (E_RNA) where: Base-Base interactions energy: -876.124 where: short stacking energy: -374.011 Base-Backbone interact. energy: -0.553 local terms energy: -384.323804 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -82.155 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -114.651 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1231.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.542745 (E_RNA) where: Base-Base interactions energy: -872.374 where: short stacking energy: -354.898 Base-Backbone interact. energy: -1.101 local terms energy: -361.067076 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -65.883 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1224.838203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.838203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.770592 (E_RNA) where: Base-Base interactions energy: -848.897 where: short stacking energy: -340.268 Base-Backbone interact. energy: 0.983 local terms energy: -379.857494 where: bonds (distance) C4'-P energy: -75.480 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -74.703 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -108.791 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1174.865544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.865544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.575321 (E_RNA) where: Base-Base interactions energy: -856.939 where: short stacking energy: -338.877 Base-Backbone interact. energy: -0.972 local terms energy: -318.663729 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -69.798 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -93.008 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1155.304053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.304053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.932693 (E_RNA) where: Base-Base interactions energy: -821.361 where: short stacking energy: -336.992 Base-Backbone interact. energy: -0.920 local terms energy: -335.651246 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -101.827 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1089.190014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.190014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.767059 (E_RNA) where: Base-Base interactions energy: -774.325 where: short stacking energy: -309.641 Base-Backbone interact. energy: -2.043 local terms energy: -319.398993 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -100.577 Dist. restrs. and SS energy: 6.577 (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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1081.659428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.659428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.761011 (E_RNA) where: Base-Base interactions energy: -761.351 where: short stacking energy: -306.475 Base-Backbone interact. energy: -0.780 local terms energy: -320.630718 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -93.626 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1001.693349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.693349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.315594 (E_RNA) where: Base-Base interactions energy: -715.591 where: short stacking energy: -279.101 Base-Backbone interact. energy: -2.444 local terms energy: -291.280998 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -87.290 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1297.685577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.685577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.154480 (E_RNA) where: Base-Base interactions energy: -911.936 where: short stacking energy: -390.689 Base-Backbone interact. energy: -0.033 local terms energy: -388.185839 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -115.322 Dist. restrs. and SS energy: 2.469 (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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1288.319137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.319137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.181109 (E_RNA) where: Base-Base interactions energy: -897.550 where: short stacking energy: -381.161 Base-Backbone interact. energy: -0.924 local terms energy: -391.739926 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -119.082 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1276.046149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.046149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.126032 (E_RNA) where: Base-Base interactions energy: -921.402 where: short stacking energy: -369.950 Base-Backbone interact. energy: -0.559 local terms energy: -356.165709 where: bonds (distance) C4'-P energy: -65.539 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -56.582 tors. eta vs tors. theta energy: -103.557 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1232.764841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.764841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.163238 (E_RNA) where: Base-Base interactions energy: -866.135 where: short stacking energy: -348.466 Base-Backbone interact. energy: -0.609 local terms energy: -368.419469 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -68.362 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -104.446 Dist. restrs. and SS energy: 2.398 (S_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: 63 Temperature: 1.100000 Total energy: -1223.864031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.864031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.718486 (E_RNA) where: Base-Base interactions energy: -882.757 where: short stacking energy: -367.351 Base-Backbone interact. energy: -0.143 local terms energy: -343.819297 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -58.156 tors. eta vs tors. theta energy: -112.739 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1186.366841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.366841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.727464 (E_RNA) where: Base-Base interactions energy: -843.417 where: short stacking energy: -342.429 Base-Backbone interact. energy: 0.106 local terms energy: -345.416561 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -104.815 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1158.684717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.684717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.432087 (E_RNA) where: Base-Base interactions energy: -825.282 where: short stacking energy: -341.340 Base-Backbone interact. energy: -1.670 local terms energy: -333.479684 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -103.953 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1114.068770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.068770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.802348 (E_RNA) where: Base-Base interactions energy: -797.533 where: short stacking energy: -328.355 Base-Backbone interact. energy: 1.528 local terms energy: -323.796827 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -75.798 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -93.107 Dist. restrs. and SS energy: 5.734 (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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1083.498816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.498816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.979853 (E_RNA) where: Base-Base interactions energy: -781.365 where: short stacking energy: -304.090 Base-Backbone interact. energy: -0.713 local terms energy: -302.901902 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -80.660 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -992.950621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.950621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.268090 (E_RNA) where: Base-Base interactions energy: -719.412 where: short stacking energy: -291.683 Base-Backbone interact. energy: 3.735 local terms energy: -283.590792 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: 6.317 (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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1317.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.583011 (E_RNA) where: Base-Base interactions energy: -938.064 where: short stacking energy: -386.055 Base-Backbone interact. energy: -1.659 local terms energy: -379.860537 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -76.915 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -111.887 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1291.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.783984 (E_RNA) where: Base-Base interactions energy: -900.837 where: short stacking energy: -378.339 Base-Backbone interact. energy: -0.151 local terms energy: -391.795866 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -84.921 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -116.866 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1262.502719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.502719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.306397 (E_RNA) where: Base-Base interactions energy: -881.325 where: short stacking energy: -368.113 Base-Backbone interact. energy: 0.739 local terms energy: -382.719926 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -112.015 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1228.633641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.633641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.250336 (E_RNA) where: Base-Base interactions energy: -873.373 where: short stacking energy: -354.059 Base-Backbone interact. energy: -0.675 local terms energy: -357.201922 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -68.683 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -108.091 Dist. restrs. and SS energy: 2.617 (S_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: 64 Temperature: 1.100000 Total energy: -1223.336986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.336986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.685897 (E_RNA) where: Base-Base interactions energy: -855.438 where: short stacking energy: -362.544 Base-Backbone interact. energy: -1.261 local terms energy: -368.987429 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -74.052 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -113.051 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1186.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.168093 (E_RNA) where: Base-Base interactions energy: -855.466 where: short stacking energy: -346.474 Base-Backbone interact. energy: -0.334 local terms energy: -333.368482 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -106.168 Dist. restrs. and SS energy: 2.225 (S_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: -1115.945804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.945804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.812934 (E_RNA) where: Base-Base interactions energy: -808.261 where: short stacking energy: -322.959 Base-Backbone interact. energy: -1.398 local terms energy: -312.384482 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1131.856120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.856120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.663263 (E_RNA) where: Base-Base interactions energy: -811.752 where: short stacking energy: -319.741 Base-Backbone interact. energy: -0.093 local terms energy: -322.818625 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -98.065 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1056.433489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.433489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.820481 (E_RNA) where: Base-Base interactions energy: -776.721 where: short stacking energy: -313.372 Base-Backbone interact. energy: 2.714 local terms energy: -287.813612 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 5.387 (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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1066.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.299351 (E_RNA) where: Base-Base interactions energy: -764.952 where: short stacking energy: -297.585 Base-Backbone interact. energy: -0.117 local terms energy: -304.230290 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -92.753 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1314.230618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.658100 (E_RNA) where: Base-Base interactions energy: -928.275 where: short stacking energy: -392.911 Base-Backbone interact. energy: -1.882 local terms energy: -385.500441 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -72.916 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -117.425 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1273.665548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.665548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.625234 (E_RNA) where: Base-Base interactions energy: -900.820 where: short stacking energy: -363.692 Base-Backbone interact. energy: -0.738 local terms energy: -374.221169 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -119.527 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1257.675193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.675193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.135170 (E_RNA) where: Base-Base interactions energy: -884.333 where: short stacking energy: -365.776 Base-Backbone interact. energy: -2.187 local terms energy: -372.615150 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -118.492 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1237.886757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.886757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.865412 (E_RNA) where: Base-Base interactions energy: -886.945 where: short stacking energy: -376.100 Base-Backbone interact. energy: -0.648 local terms energy: -352.271896 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -112.576 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1206.216867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.216867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.784606 (E_RNA) where: Base-Base interactions energy: -861.449 where: short stacking energy: -353.979 Base-Backbone interact. energy: -1.631 local terms energy: -345.705503 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -106.799 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1191.029021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.029021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.258399 (E_RNA) where: Base-Base interactions energy: -846.480 where: short stacking energy: -343.660 Base-Backbone interact. energy: 0.694 local terms energy: -347.473212 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 2.229 (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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1122.425538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.425538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.193042 (E_RNA) where: Base-Base interactions energy: -812.118 where: short stacking energy: -331.083 Base-Backbone interact. energy: 1.594 local terms energy: -321.669091 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 9.768 (S_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: 65 Temperature: 1.250000 Total energy: -1109.499187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.499187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.979630 (E_RNA) where: Base-Base interactions energy: -780.431 where: short stacking energy: -310.771 Base-Backbone interact. energy: -0.969 local terms energy: -330.579406 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -97.799 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1066.651277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.768955 (E_RNA) where: Base-Base interactions energy: -768.719 where: short stacking energy: -299.025 Base-Backbone interact. energy: -0.868 local terms energy: -299.182130 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -89.980 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: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1060.356207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.356207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.008176 (E_RNA) where: Base-Base interactions energy: -770.857 where: short stacking energy: -302.549 Base-Backbone interact. energy: -0.558 local terms energy: -290.593059 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -84.459 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1331.348821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.348821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.415079 (E_RNA) where: Base-Base interactions energy: -943.169 where: short stacking energy: -404.148 Base-Backbone interact. energy: -0.781 local terms energy: -389.465425 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -77.128 flat angles P-C4'-P energy: -57.650 tors. eta vs tors. theta energy: -122.916 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1268.884943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.884943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.563796 (E_RNA) where: Base-Base interactions energy: -886.551 where: short stacking energy: -360.141 Base-Backbone interact. energy: 0.107 local terms energy: -385.733087 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -111.158 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1294.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.116505 (E_RNA) where: Base-Base interactions energy: -901.870 where: short stacking energy: -391.276 Base-Backbone interact. energy: -1.835 local terms energy: -392.411281 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -115.572 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1223.520759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.520759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.300272 (E_RNA) where: Base-Base interactions energy: -850.930 where: short stacking energy: -342.197 Base-Backbone interact. energy: -1.717 local terms energy: -372.653758 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -77.470 flat angles P-C4'-P energy: -57.452 tors. eta vs tors. theta energy: -104.819 Dist. restrs. and SS energy: 1.780 (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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1199.259197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.259197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.230130 (E_RNA) where: Base-Base interactions energy: -849.044 where: short stacking energy: -346.447 Base-Backbone interact. energy: -0.352 local terms energy: -352.834181 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -111.210 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1205.628228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.628228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.440640 (E_RNA) where: Base-Base interactions energy: -878.485 where: short stacking energy: -361.557 Base-Backbone interact. energy: -1.039 local terms energy: -327.916217 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -73.820 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -102.789 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1130.807245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.807245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.997409 (E_RNA) where: Base-Base interactions energy: -815.628 where: short stacking energy: -333.334 Base-Backbone interact. energy: -0.927 local terms energy: -316.442210 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -101.314 Dist. restrs. and SS energy: 2.190 (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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1128.885691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.885691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.362886 (E_RNA) where: Base-Base interactions energy: -816.533 where: short stacking energy: -335.662 Base-Backbone interact. energy: -0.627 local terms energy: -316.288956 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -95.775 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1064.313769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.313769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.610500 (E_RNA) where: Base-Base interactions energy: -775.774 where: short stacking energy: -311.984 Base-Backbone interact. energy: -0.308 local terms energy: -290.528920 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1059.346525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.346525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.110273 (E_RNA) where: Base-Base interactions energy: -772.168 where: short stacking energy: -298.467 Base-Backbone interact. energy: -1.293 local terms energy: -288.649944 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -85.929 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: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1320.349344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.349344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.585977 (E_RNA) where: Base-Base interactions energy: -944.749 where: short stacking energy: -399.161 Base-Backbone interact. energy: -0.300 local terms energy: -376.536465 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -58.592 tors. eta vs tors. theta energy: -119.243 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1290.986645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.986645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.923254 (E_RNA) where: Base-Base interactions energy: -911.177 where: short stacking energy: -375.313 Base-Backbone interact. energy: -0.396 local terms energy: -382.349970 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -115.255 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1277.882549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.882549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.950482 (E_RNA) where: Base-Base interactions energy: -911.229 where: short stacking energy: -374.184 Base-Backbone interact. energy: -1.375 local terms energy: -367.345920 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -111.698 Dist. restrs. and SS energy: 2.068 (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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1227.735353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.735353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.775080 (E_RNA) where: Base-Base interactions energy: -868.261 where: short stacking energy: -365.107 Base-Backbone interact. energy: -1.428 local terms energy: -361.085407 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -112.868 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1216.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.768418 (E_RNA) where: Base-Base interactions energy: -871.799 where: short stacking energy: -346.263 Base-Backbone interact. energy: -0.758 local terms energy: -346.211204 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -103.739 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) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1173.350175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.350175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.681300 (E_RNA) where: Base-Base interactions energy: -853.696 where: short stacking energy: -345.615 Base-Backbone interact. energy: 0.672 local terms energy: -322.657100 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -104.129 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1147.809139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.809139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.280717 (E_RNA) where: Base-Base interactions energy: -820.072 where: short stacking energy: -336.952 Base-Backbone interact. energy: -0.021 local terms energy: -329.187797 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -101.309 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1116.648708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.648708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.988970 (E_RNA) where: Base-Base interactions energy: -802.654 where: short stacking energy: -324.595 Base-Backbone interact. energy: -0.152 local terms energy: -316.183144 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -97.679 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1036.548082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.548082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.330502 (E_RNA) where: Base-Base interactions energy: -744.825 where: short stacking energy: -294.241 Base-Backbone interact. energy: 0.609 local terms energy: -302.364474 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -81.239 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1068.400894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.400894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.163904 (E_RNA) where: Base-Base interactions energy: -785.636 where: short stacking energy: -300.779 Base-Backbone interact. energy: -0.426 local terms energy: -286.102291 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1310.071160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.071160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.680244 (E_RNA) where: Base-Base interactions energy: -926.949 where: short stacking energy: -371.941 Base-Backbone interact. energy: -0.763 local terms energy: -383.967484 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -71.683 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1279.093490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.093490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.710824 (E_RNA) where: Base-Base interactions energy: -906.330 where: short stacking energy: -371.545 Base-Backbone interact. energy: -2.610 local terms energy: -371.771369 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -111.338 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1278.685008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.685008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.127123 (E_RNA) where: Base-Base interactions energy: -906.140 where: short stacking energy: -382.167 Base-Backbone interact. energy: -1.216 local terms energy: -373.771008 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -118.106 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1238.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.537233 (E_RNA) where: Base-Base interactions energy: -869.221 where: short stacking energy: -364.611 Base-Backbone interact. energy: -1.353 local terms energy: -368.962516 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -73.576 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -112.053 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1228.852038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.852038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.188436 (E_RNA) where: Base-Base interactions energy: -881.521 where: short stacking energy: -367.381 Base-Backbone interact. energy: 1.665 local terms energy: -351.332387 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -108.218 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1196.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.270599 (E_RNA) where: Base-Base interactions energy: -846.275 where: short stacking energy: -338.412 Base-Backbone interact. energy: -0.386 local terms energy: -351.609085 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -106.029 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1153.357642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.357642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.566169 (E_RNA) where: Base-Base interactions energy: -821.386 where: short stacking energy: -334.328 Base-Backbone interact. energy: -0.248 local terms energy: -332.932103 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -107.249 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1124.995465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.995465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.475804 (E_RNA) where: Base-Base interactions energy: -800.205 where: short stacking energy: -320.723 Base-Backbone interact. energy: -0.667 local terms energy: -326.603800 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -97.536 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1086.522900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.522900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.246482 (E_RNA) where: Base-Base interactions energy: -785.854 where: short stacking energy: -304.664 Base-Backbone interact. energy: -1.298 local terms energy: -304.094440 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -95.098 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -999.770155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.770155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.739315 (E_RNA) where: Base-Base interactions energy: -729.699 where: short stacking energy: -286.780 Base-Backbone interact. energy: -0.776 local terms energy: -276.263913 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1319.799706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.799706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.850376 (E_RNA) where: Base-Base interactions energy: -926.679 where: short stacking energy: -388.051 Base-Backbone interact. energy: -1.348 local terms energy: -393.823212 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -115.736 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1272.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.315217 (E_RNA) where: Base-Base interactions energy: -901.543 where: short stacking energy: -372.096 Base-Backbone interact. energy: -1.856 local terms energy: -371.939002 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -112.849 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1267.021242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.021242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.678709 (E_RNA) where: Base-Base interactions energy: -888.538 where: short stacking energy: -371.637 Base-Backbone interact. energy: -0.267 local terms energy: -379.874129 where: bonds (distance) C4'-P energy: -69.492 bonds (distance) P-C4' energy: -71.406 flat angles C4'-P-C4' energy: -78.251 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -111.208 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1241.060992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.060992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.047628 (E_RNA) where: Base-Base interactions energy: -880.910 where: short stacking energy: -371.355 Base-Backbone interact. energy: -0.252 local terms energy: -361.886170 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -111.396 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1219.507797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.507797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.461030 (E_RNA) where: Base-Base interactions energy: -888.269 where: short stacking energy: -370.500 Base-Backbone interact. energy: -0.507 local terms energy: -332.684478 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -73.639 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -104.964 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1159.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.421277 (E_RNA) where: Base-Base interactions energy: -816.419 where: short stacking energy: -327.605 Base-Backbone interact. energy: -1.703 local terms energy: -343.299527 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -100.809 Dist. restrs. and SS energy: 1.931 (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: 69 Temperature: 1.200000 Total energy: -1154.499024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.499024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.474752 (E_RNA) where: Base-Base interactions energy: -824.289 where: short stacking energy: -342.738 Base-Backbone interact. energy: -1.068 local terms energy: -332.117180 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -98.500 Dist. restrs. and SS energy: 2.976 (S_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: 69 Temperature: 1.250000 Total energy: -1120.453909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.453909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.779390 (E_RNA) where: Base-Base interactions energy: -809.921 where: short stacking energy: -334.605 Base-Backbone interact. energy: 0.029 local terms energy: -312.887464 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -101.109 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1101.794064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.794064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.050034 (E_RNA) where: Base-Base interactions energy: -799.162 where: short stacking energy: -325.983 Base-Backbone interact. energy: -0.139 local terms energy: -303.749498 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -68.994 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -103.006 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1012.138522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.138522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.722427 (E_RNA) where: Base-Base interactions energy: -716.811 where: short stacking energy: -266.948 Base-Backbone interact. energy: -1.915 local terms energy: -303.996397 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1325.222092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.222092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.029011 (E_RNA) where: Base-Base interactions energy: -937.195 where: short stacking energy: -389.196 Base-Backbone interact. energy: -0.707 local terms energy: -389.126746 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -83.637 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1274.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.469704 (E_RNA) where: Base-Base interactions energy: -903.547 where: short stacking energy: -384.348 Base-Backbone interact. energy: 0.619 local terms energy: -373.541794 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -113.853 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1262.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.548732 (E_RNA) where: Base-Base interactions energy: -896.168 where: short stacking energy: -365.388 Base-Backbone interact. energy: -0.207 local terms energy: -368.173818 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -109.964 Dist. restrs. and SS energy: 2.406 (S_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: 70 Temperature: 1.050000 Total energy: -1235.804229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.804229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.481373 (E_RNA) where: Base-Base interactions energy: -873.997 where: short stacking energy: -348.039 Base-Backbone interact. energy: -0.448 local terms energy: -364.035629 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -111.040 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1216.396225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.396225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.723267 (E_RNA) where: Base-Base interactions energy: -851.737 where: short stacking energy: -351.857 Base-Backbone interact. energy: 1.163 local terms energy: -367.149664 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -70.265 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -58.482 tors. eta vs tors. theta energy: -106.846 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1175.733271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.733271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.995199 (E_RNA) where: Base-Base interactions energy: -843.951 where: short stacking energy: -331.340 Base-Backbone interact. energy: -0.870 local terms energy: -333.174277 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -71.372 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -98.399 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1147.714973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.714973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.319402 (E_RNA) where: Base-Base interactions energy: -811.531 where: short stacking energy: -327.617 Base-Backbone interact. energy: -0.324 local terms energy: -338.464504 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -98.182 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1145.292821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.292821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.262641 (E_RNA) where: Base-Base interactions energy: -810.192 where: short stacking energy: -325.625 Base-Backbone interact. energy: -0.561 local terms energy: -336.509302 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: 1.970 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1114.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.850962 (E_RNA) where: Base-Base interactions energy: -795.003 where: short stacking energy: -313.892 Base-Backbone interact. energy: 0.339 local terms energy: -322.186198 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -96.610 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1028.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.103348 (E_RNA) where: Base-Base interactions energy: -762.633 where: short stacking energy: -301.102 Base-Backbone interact. energy: 3.844 local terms energy: -276.314328 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -87.427 Dist. restrs. and SS energy: 6.272 (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: 71 Temperature: 0.900000 Total energy: -1314.248059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.142273 (E_RNA) where: Base-Base interactions energy: -914.730 where: short stacking energy: -393.494 Base-Backbone interact. energy: -0.175 local terms energy: -401.237697 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -120.869 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1284.167714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.167714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.954140 (E_RNA) where: Base-Base interactions energy: -903.546 where: short stacking energy: -374.864 Base-Backbone interact. energy: -0.983 local terms energy: -382.966083 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -115.477 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1266.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.776011 (E_RNA) where: Base-Base interactions energy: -902.896 where: short stacking energy: -369.116 Base-Backbone interact. energy: -2.297 local terms energy: -362.582963 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -106.559 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1249.799500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.799500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.099080 (E_RNA) where: Base-Base interactions energy: -898.633 where: short stacking energy: -365.752 Base-Backbone interact. energy: -0.026 local terms energy: -353.439465 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -115.272 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1230.721123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.721123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.789898 (E_RNA) where: Base-Base interactions energy: -881.204 where: short stacking energy: -359.296 Base-Backbone interact. energy: -0.532 local terms energy: -351.053322 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -102.847 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1158.056041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.056041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.410060 (E_RNA) where: Base-Base interactions energy: -828.877 where: short stacking energy: -336.866 Base-Backbone interact. energy: -0.220 local terms energy: -330.312995 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -101.002 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1152.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.321108 (E_RNA) where: Base-Base interactions energy: -819.005 where: short stacking energy: -341.027 Base-Backbone interact. energy: 0.283 local terms energy: -336.599244 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -102.747 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1129.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.112626 (E_RNA) where: Base-Base interactions energy: -820.821 where: short stacking energy: -321.874 Base-Backbone interact. energy: -1.346 local terms energy: -308.945753 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -98.347 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1100.418195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.418195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.765591 (E_RNA) where: Base-Base interactions energy: -788.705 where: short stacking energy: -330.304 Base-Backbone interact. energy: 0.498 local terms energy: -315.558759 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -998.378569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.378569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.625298 (E_RNA) where: Base-Base interactions energy: -713.206 where: short stacking energy: -275.716 Base-Backbone interact. energy: -0.250 local terms energy: -289.169458 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1311.245843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.245843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.063866 (E_RNA) where: Base-Base interactions energy: -935.675 where: short stacking energy: -395.333 Base-Backbone interact. energy: -0.125 local terms energy: -377.958934 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -77.077 flat angles P-C4'-P energy: -54.499 tors. eta vs tors. theta energy: -121.148 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1292.523840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.523840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.324324 (E_RNA) where: Base-Base interactions energy: -907.526 where: short stacking energy: -376.027 Base-Backbone interact. energy: -0.281 local terms energy: -386.516561 where: bonds (distance) C4'-P energy: -75.116 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -113.844 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1258.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.764523 (E_RNA) where: Base-Base interactions energy: -894.299 where: short stacking energy: -365.965 Base-Backbone interact. energy: -0.431 local terms energy: -366.500898 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -111.382 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1215.321417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.321417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.864452 (E_RNA) where: Base-Base interactions energy: -859.826 where: short stacking energy: -345.215 Base-Backbone interact. energy: -1.878 local terms energy: -355.160461 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -104.665 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1208.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.208387 (E_RNA) where: Base-Base interactions energy: -853.294 where: short stacking energy: -353.266 Base-Backbone interact. energy: -1.359 local terms energy: -355.554912 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -116.012 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1165.487519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.487519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.781159 (E_RNA) where: Base-Base interactions energy: -839.338 where: short stacking energy: -352.151 Base-Backbone interact. energy: -0.650 local terms energy: -328.979547 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -69.794 flat angles C4'-P-C4' energy: -72.495 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -97.516 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1178.494547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.494547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.160241 (E_RNA) where: Base-Base interactions energy: -832.970 where: short stacking energy: -338.896 Base-Backbone interact. energy: 0.343 local terms energy: -348.533466 where: bonds (distance) C4'-P energy: -67.793 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -98.962 Dist. restrs. and SS energy: 2.666 (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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1136.711157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.711157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.700683 (E_RNA) where: Base-Base interactions energy: -804.119 where: short stacking energy: -338.667 Base-Backbone interact. energy: -0.301 local terms energy: -336.280597 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: 3.990 (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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1012.990796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.990796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.920522 (E_RNA) where: Base-Base interactions energy: -692.160 where: short stacking energy: -272.749 Base-Backbone interact. energy: -1.224 local terms energy: -322.536121 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -91.397 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1084.015217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.015217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.275817 (E_RNA) where: Base-Base interactions energy: -790.740 where: short stacking energy: -335.225 Base-Backbone interact. energy: 2.871 local terms energy: -300.406414 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -94.575 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1315.054366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.054366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.269320 (E_RNA) where: Base-Base interactions energy: -930.634 where: short stacking energy: -388.705 Base-Backbone interact. energy: -0.726 local terms energy: -386.708635 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -59.266 tors. eta vs tors. theta energy: -113.329 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1283.743293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.743293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.605834 (E_RNA) where: Base-Base interactions energy: -893.258 where: short stacking energy: -362.278 Base-Backbone interact. energy: 1.066 local terms energy: -393.413731 where: bonds (distance) C4'-P energy: -74.465 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -78.392 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -113.143 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: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1253.451999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.451999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.100235 (E_RNA) where: Base-Base interactions energy: -879.109 where: short stacking energy: -370.446 Base-Backbone interact. energy: -2.486 local terms energy: -374.505138 where: bonds (distance) C4'-P energy: -63.360 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -113.885 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1238.744352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.744352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.684283 (E_RNA) where: Base-Base interactions energy: -880.222 where: short stacking energy: -343.996 Base-Backbone interact. energy: -0.587 local terms energy: -359.875547 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -75.540 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -101.655 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1213.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.131942 (E_RNA) where: Base-Base interactions energy: -871.105 where: short stacking energy: -350.046 Base-Backbone interact. energy: 3.297 local terms energy: -348.324080 where: bonds (distance) C4'-P energy: -67.738 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -105.586 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1171.755912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.755912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.312838 (E_RNA) where: Base-Base interactions energy: -841.910 where: short stacking energy: -354.129 Base-Backbone interact. energy: -1.090 local terms energy: -330.312999 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -101.160 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1147.341610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.341610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.348243 (E_RNA) where: Base-Base interactions energy: -822.382 where: short stacking energy: -333.687 Base-Backbone interact. energy: -0.295 local terms energy: -325.670664 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -96.085 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1064.355000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.355000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.359191 (E_RNA) where: Base-Base interactions energy: -769.865 where: short stacking energy: -313.044 Base-Backbone interact. energy: 2.768 local terms energy: -301.261800 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: 4.004 (S_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: 73 Temperature: 1.300000 Total energy: -1091.936223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.936223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.820378 (E_RNA) where: Base-Base interactions energy: -776.266 where: short stacking energy: -327.019 Base-Backbone interact. energy: -1.175 local terms energy: -317.378921 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -99.224 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1057.566039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.566039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.798851 (E_RNA) where: Base-Base interactions energy: -777.599 where: short stacking energy: -311.447 Base-Backbone interact. energy: -0.858 local terms energy: -283.341567 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -89.921 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1298.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.028282 (E_RNA) where: Base-Base interactions energy: -902.536 where: short stacking energy: -394.491 Base-Backbone interact. energy: 0.605 local terms energy: -398.254051 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -72.526 flat angles C4'-P-C4' energy: -86.281 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -113.941 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1271.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.600926 (E_RNA) where: Base-Base interactions energy: -884.239 where: short stacking energy: -376.839 Base-Backbone interact. energy: -0.681 local terms energy: -387.680395 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -110.886 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1255.725610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.725610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.886602 (E_RNA) where: Base-Base interactions energy: -895.333 where: short stacking energy: -369.236 Base-Backbone interact. energy: -1.751 local terms energy: -360.802490 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -115.323 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1234.260553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.260553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.131358 (E_RNA) where: Base-Base interactions energy: -883.890 where: short stacking energy: -345.568 Base-Backbone interact. energy: 1.581 local terms energy: -353.821907 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -103.178 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: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1199.367056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.367056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.704176 (E_RNA) where: Base-Base interactions energy: -848.859 where: short stacking energy: -344.132 Base-Backbone interact. energy: -1.087 local terms energy: -350.758600 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -100.015 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1172.699547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.699547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.793050 (E_RNA) where: Base-Base interactions energy: -836.740 where: short stacking energy: -332.754 Base-Backbone interact. energy: 0.693 local terms energy: -338.746053 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -96.963 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1152.882342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.882342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.992441 (E_RNA) where: Base-Base interactions energy: -823.594 where: short stacking energy: -343.778 Base-Backbone interact. energy: -0.838 local terms energy: -331.560625 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -78.228 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -103.196 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1062.794606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.794606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.832275 (E_RNA) where: Base-Base interactions energy: -752.466 where: short stacking energy: -298.196 Base-Backbone interact. energy: -1.813 local terms energy: -314.553459 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -92.738 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1098.414020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.414020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.567375 (E_RNA) where: Base-Base interactions energy: -780.467 where: short stacking energy: -314.708 Base-Backbone interact. energy: -2.408 local terms energy: -317.692084 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -97.256 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1056.105591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.105591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.349211 (E_RNA) where: Base-Base interactions energy: -755.368 where: short stacking energy: -307.053 Base-Backbone interact. energy: -0.668 local terms energy: -301.313485 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -96.507 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1302.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.284190 (E_RNA) where: Base-Base interactions energy: -916.199 where: short stacking energy: -385.372 Base-Backbone interact. energy: -0.657 local terms energy: -387.631423 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -78.333 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -116.746 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1271.906303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.906303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.387722 (E_RNA) where: Base-Base interactions energy: -895.873 where: short stacking energy: -374.479 Base-Backbone interact. energy: -1.337 local terms energy: -376.177941 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -112.621 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1239.346873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.346873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.487302 (E_RNA) where: Base-Base interactions energy: -878.167 where: short stacking energy: -357.241 Base-Backbone interact. energy: -0.147 local terms energy: -366.056522 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -79.175 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -111.362 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1221.284642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.284642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.016096 (E_RNA) where: Base-Base interactions energy: -871.562 where: short stacking energy: -352.429 Base-Backbone interact. energy: -0.825 local terms energy: -350.629408 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -102.868 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1182.093311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.093311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.315335 (E_RNA) where: Base-Base interactions energy: -847.611 where: short stacking energy: -336.731 Base-Backbone interact. energy: -0.537 local terms energy: -335.166877 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -103.067 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1163.465536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.465536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.211884 (E_RNA) where: Base-Base interactions energy: -836.719 where: short stacking energy: -324.288 Base-Backbone interact. energy: -0.865 local terms energy: -327.628772 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -97.139 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1174.420288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.420288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.639756 (E_RNA) where: Base-Base interactions energy: -844.778 where: short stacking energy: -340.954 Base-Backbone interact. energy: -0.224 local terms energy: -331.638011 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -107.952 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1130.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.835227 (E_RNA) where: Base-Base interactions energy: -807.133 where: short stacking energy: -323.653 Base-Backbone interact. energy: -2.220 local terms energy: -322.481973 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -100.751 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1020.001998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.001998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.395092 (E_RNA) where: Base-Base interactions energy: -734.631 where: short stacking energy: -297.335 Base-Backbone interact. energy: 0.284 local terms energy: -294.048454 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1034.862234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.209350 (E_RNA) where: Base-Base interactions energy: -751.156 where: short stacking energy: -313.648 Base-Backbone interact. energy: -0.962 local terms energy: -286.091905 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -94.636 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1301.049714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.049714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.869373 (E_RNA) where: Base-Base interactions energy: -912.101 where: short stacking energy: -375.940 Base-Backbone interact. energy: -0.046 local terms energy: -390.722880 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -108.109 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1273.000564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.000564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.079391 (E_RNA) where: Base-Base interactions energy: -899.957 where: short stacking energy: -378.493 Base-Backbone interact. energy: -1.952 local terms energy: -373.170950 where: bonds (distance) C4'-P energy: -70.201 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -112.524 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1264.334331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.334331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.852276 (E_RNA) where: Base-Base interactions energy: -889.863 where: short stacking energy: -363.667 Base-Backbone interact. energy: -0.559 local terms energy: -375.430587 where: bonds (distance) C4'-P energy: -71.645 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -78.673 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -106.832 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1200.668376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.668376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.960983 (E_RNA) where: Base-Base interactions energy: -853.160 where: short stacking energy: -346.347 Base-Backbone interact. energy: 1.701 local terms energy: -351.501929 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -107.262 Dist. restrs. and SS energy: 2.293 (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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1196.612508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.612508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.382878 (E_RNA) where: Base-Base interactions energy: -850.385 where: short stacking energy: -352.002 Base-Backbone interact. energy: -0.003 local terms energy: -346.994181 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -67.578 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -109.845 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1182.591001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.591001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.653733 (E_RNA) where: Base-Base interactions energy: -839.032 where: short stacking energy: -323.423 Base-Backbone interact. energy: -0.062 local terms energy: -345.559416 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -98.487 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1155.826660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.826660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.582761 (E_RNA) where: Base-Base interactions energy: -832.570 where: short stacking energy: -339.212 Base-Backbone interact. energy: -0.443 local terms energy: -324.569382 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -101.392 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1125.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.983667 (E_RNA) where: Base-Base interactions energy: -796.584 where: short stacking energy: -322.524 Base-Backbone interact. energy: -0.381 local terms energy: -330.018883 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -79.202 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -94.023 Dist. restrs. and SS energy: 1.965 (S_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: 76 Temperature: 1.300000 Total energy: -1112.828202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.828202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.011700 (E_RNA) where: Base-Base interactions energy: -796.262 where: short stacking energy: -314.166 Base-Backbone interact. energy: 0.094 local terms energy: -320.844567 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -68.135 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -95.571 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -965.754367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.754367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.080703 (E_RNA) where: Base-Base interactions energy: -692.273 where: short stacking energy: -265.739 Base-Backbone interact. energy: -0.317 local terms energy: -279.490345 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -79.021 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1306.213952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.213952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.478650 (E_RNA) where: Base-Base interactions energy: -933.268 where: short stacking energy: -387.497 Base-Backbone interact. energy: -2.443 local terms energy: -373.390960 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -111.756 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1292.912305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.912305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.959199 (E_RNA) where: Base-Base interactions energy: -927.660 where: short stacking energy: -374.490 Base-Backbone interact. energy: -1.305 local terms energy: -365.994130 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -116.433 Dist. restrs. and SS energy: 2.047 (S_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: 77 Temperature: 1.000000 Total energy: -1269.473614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.473614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.472807 (E_RNA) where: Base-Base interactions energy: -902.871 where: short stacking energy: -375.673 Base-Backbone interact. energy: -0.420 local terms energy: -368.182592 where: bonds (distance) C4'-P energy: -66.760 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -112.650 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1235.164585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.164585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.382292 (E_RNA) where: Base-Base interactions energy: -878.151 where: short stacking energy: -369.381 Base-Backbone interact. energy: -0.075 local terms energy: -358.155726 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -106.313 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1212.823089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.823089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.894136 (E_RNA) where: Base-Base interactions energy: -852.708 where: short stacking energy: -356.902 Base-Backbone interact. energy: -0.728 local terms energy: -361.457496 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -69.798 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -110.586 Dist. restrs. and SS energy: 2.071 (S_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: 77 Temperature: 1.150000 Total energy: -1190.720497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.720497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.081129 (E_RNA) where: Base-Base interactions energy: -851.187 where: short stacking energy: -355.929 Base-Backbone interact. energy: 2.120 local terms energy: -344.660447 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -101.490 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1161.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.858871 (E_RNA) where: Base-Base interactions energy: -820.988 where: short stacking energy: -338.197 Base-Backbone interact. energy: -0.711 local terms energy: -341.160421 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -64.846 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -97.211 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1097.227562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.227562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.487516 (E_RNA) where: Base-Base interactions energy: -806.196 where: short stacking energy: -324.828 Base-Backbone interact. energy: 2.351 local terms energy: -296.641730 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -75.729 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1103.156000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.156000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.836674 (E_RNA) where: Base-Base interactions energy: -790.663 where: short stacking energy: -338.517 Base-Backbone interact. energy: -0.220 local terms energy: -316.954260 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -101.371 Dist. restrs. and SS energy: 4.681 (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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1019.383395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.383395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.909371 (E_RNA) where: Base-Base interactions energy: -739.505 where: short stacking energy: -273.693 Base-Backbone interact. energy: 2.111 local terms energy: -285.560645 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -86.650 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1332.406401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.406401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.890349 (E_RNA) where: Base-Base interactions energy: -943.504 where: short stacking energy: -385.839 Base-Backbone interact. energy: -1.416 local terms energy: -388.970585 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -61.219 tors. eta vs tors. theta energy: -120.176 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1282.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.736804 (E_RNA) where: Base-Base interactions energy: -907.693 where: short stacking energy: -378.315 Base-Backbone interact. energy: -2.041 local terms energy: -374.002777 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -83.286 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -110.281 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1243.101861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.101861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.463300 (E_RNA) where: Base-Base interactions energy: -883.456 where: short stacking energy: -372.445 Base-Backbone interact. energy: -0.624 local terms energy: -360.383522 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -80.806 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -111.424 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1260.635307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.635307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.022757 (E_RNA) where: Base-Base interactions energy: -884.382 where: short stacking energy: -365.368 Base-Backbone interact. energy: -1.223 local terms energy: -376.417749 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -81.579 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -117.238 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1216.275548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.275548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.543557 (E_RNA) where: Base-Base interactions energy: -861.662 where: short stacking energy: -344.402 Base-Backbone interact. energy: -1.304 local terms energy: -355.578222 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -80.539 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -102.974 Dist. restrs. and SS energy: 2.268 (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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1176.004029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.004029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.234038 (E_RNA) where: Base-Base interactions energy: -840.153 where: short stacking energy: -354.155 Base-Backbone interact. energy: -0.081 local terms energy: -339.000004 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -101.816 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1160.280707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.280707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.859838 (E_RNA) where: Base-Base interactions energy: -843.800 where: short stacking energy: -335.933 Base-Backbone interact. energy: -0.373 local terms energy: -318.686332 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -96.013 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1127.433260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.433260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.540860 (E_RNA) where: Base-Base interactions energy: -817.932 where: short stacking energy: -324.190 Base-Backbone interact. energy: -0.266 local terms energy: -311.343204 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -97.084 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1137.009522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.009522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.406381 (E_RNA) where: Base-Base interactions energy: -828.566 where: short stacking energy: -319.162 Base-Backbone interact. energy: -0.888 local terms energy: -309.951793 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -101.805 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1012.947321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.947321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.362728 (E_RNA) where: Base-Base interactions energy: -729.983 where: short stacking energy: -287.014 Base-Backbone interact. energy: -1.766 local terms energy: -284.613705 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -97.919 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1311.387066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.387066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.711450 (E_RNA) where: Base-Base interactions energy: -911.240 where: short stacking energy: -368.627 Base-Backbone interact. energy: -2.311 local terms energy: -400.160612 where: bonds (distance) C4'-P energy: -77.074 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -80.030 flat angles P-C4'-P energy: -60.448 tors. eta vs tors. theta energy: -112.381 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1281.908676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.908676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.284240 (E_RNA) where: Base-Base interactions energy: -901.081 where: short stacking energy: -385.821 Base-Backbone interact. energy: 2.028 local terms energy: -385.231169 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -79.309 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -118.352 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1249.575545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.575545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.429934 (E_RNA) where: Base-Base interactions energy: -895.389 where: short stacking energy: -371.004 Base-Backbone interact. energy: -0.264 local terms energy: -355.776884 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -109.545 Dist. restrs. and SS energy: 1.854 (S_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: 79 Temperature: 1.050000 Total energy: -1242.286347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.286347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.638694 (E_RNA) where: Base-Base interactions energy: -878.918 where: short stacking energy: -352.817 Base-Backbone interact. energy: -1.048 local terms energy: -364.671934 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -83.371 flat angles P-C4'-P energy: -61.295 tors. eta vs tors. theta energy: -110.572 Dist. restrs. and SS energy: 2.352 (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: 79 Temperature: 1.100000 Total energy: -1212.182958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.182958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.691626 (E_RNA) where: Base-Base interactions energy: -848.260 where: short stacking energy: -349.634 Base-Backbone interact. energy: -0.733 local terms energy: -365.699245 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1151.683641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.683641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.730641 (E_RNA) where: Base-Base interactions energy: -801.053 where: short stacking energy: -333.723 Base-Backbone interact. energy: -0.452 local terms energy: -352.225993 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -78.564 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -104.035 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1164.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.846309 (E_RNA) where: Base-Base interactions energy: -820.410 where: short stacking energy: -344.225 Base-Backbone interact. energy: -2.722 local terms energy: -343.714341 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -67.060 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -99.132 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1103.152743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.152743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.814119 (E_RNA) where: Base-Base interactions energy: -787.002 where: short stacking energy: -302.954 Base-Backbone interact. energy: -1.502 local terms energy: -316.309972 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -94.544 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1098.257156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.257156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.372763 (E_RNA) where: Base-Base interactions energy: -783.520 where: short stacking energy: -308.614 Base-Backbone interact. energy: 0.312 local terms energy: -318.164848 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -72.703 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -94.697 Dist. restrs. and SS energy: 3.116 (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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1024.716666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.716666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.548465 (E_RNA) where: Base-Base interactions energy: -733.218 where: short stacking energy: -286.394 Base-Backbone interact. energy: -1.014 local terms energy: -293.316068 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 2.832 (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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1310.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.301876 (E_RNA) where: Base-Base interactions energy: -925.657 where: short stacking energy: -392.084 Base-Backbone interact. energy: -0.023 local terms energy: -387.621285 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -66.625 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -119.539 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1298.306953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.306953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.691797 (E_RNA) where: Base-Base interactions energy: -922.696 where: short stacking energy: -377.648 Base-Backbone interact. energy: 0.183 local terms energy: -377.179246 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -110.143 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1250.740450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.740450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.822912 (E_RNA) where: Base-Base interactions energy: -904.422 where: short stacking energy: -369.514 Base-Backbone interact. energy: -0.339 local terms energy: -348.062125 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -74.249 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -111.375 Dist. restrs. and SS energy: 2.082 (S_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: 80 Temperature: 1.050000 Total energy: -1228.981362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.981362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.680436 (E_RNA) where: Base-Base interactions energy: -863.630 where: short stacking energy: -353.395 Base-Backbone interact. energy: -0.226 local terms energy: -366.824448 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -108.438 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1187.382304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.382304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.192848 (E_RNA) where: Base-Base interactions energy: -834.477 where: short stacking energy: -315.621 Base-Backbone interact. energy: -0.235 local terms energy: -355.480412 where: bonds (distance) C4'-P energy: -70.327 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -100.368 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1183.679752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.679752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.424061 (E_RNA) where: Base-Base interactions energy: -828.880 where: short stacking energy: -357.810 Base-Backbone interact. energy: -0.820 local terms energy: -356.724448 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -104.835 Dist. restrs. and SS energy: 2.744 (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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1205.492986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.492986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.479436 (E_RNA) where: Base-Base interactions energy: -853.585 where: short stacking energy: -341.877 Base-Backbone interact. energy: -2.873 local terms energy: -352.020915 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -106.275 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1121.289511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.289511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.031914 (E_RNA) where: Base-Base interactions energy: -818.636 where: short stacking energy: -325.231 Base-Backbone interact. energy: -1.085 local terms energy: -304.310192 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -96.212 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: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1078.098143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.098143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.201217 (E_RNA) where: Base-Base interactions energy: -768.347 where: short stacking energy: -313.907 Base-Backbone interact. energy: -0.846 local terms energy: -311.008212 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -90.571 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1027.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.912164 (E_RNA) where: Base-Base interactions energy: -745.450 where: short stacking energy: -299.757 Base-Backbone interact. energy: 0.313 local terms energy: -288.775535 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1303.343318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.343318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.891102 (E_RNA) where: Base-Base interactions energy: -912.316 where: short stacking energy: -382.889 Base-Backbone interact. energy: -2.405 local terms energy: -391.338737 where: bonds (distance) C4'-P energy: -69.941 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -80.604 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -113.778 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1275.750232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.750232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.751720 (E_RNA) where: Base-Base interactions energy: -895.741 where: short stacking energy: -368.347 Base-Backbone interact. energy: -0.570 local terms energy: -381.441275 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -110.515 Dist. restrs. and SS energy: 2.001 (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: 81 Temperature: 1.000000 Total energy: -1266.466566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.466566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.237622 (E_RNA) where: Base-Base interactions energy: -895.271 where: short stacking energy: -371.116 Base-Backbone interact. energy: -3.544 local terms energy: -370.422176 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: 2.771 (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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1221.651510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.651510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.469741 (E_RNA) where: Base-Base interactions energy: -859.793 where: short stacking energy: -348.951 Base-Backbone interact. energy: 4.790 local terms energy: -369.466210 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1207.071097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.071097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.786007 (E_RNA) where: Base-Base interactions energy: -859.537 where: short stacking energy: -343.321 Base-Backbone interact. energy: -0.200 local terms energy: -349.048457 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -99.260 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1203.014551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.014551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.723502 (E_RNA) where: Base-Base interactions energy: -856.791 where: short stacking energy: -350.419 Base-Backbone interact. energy: 0.870 local terms energy: -349.802256 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -65.905 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -108.144 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1185.917303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.917303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.209961 (E_RNA) where: Base-Base interactions energy: -849.739 where: short stacking energy: -340.432 Base-Backbone interact. energy: -0.113 local terms energy: -337.358365 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -101.016 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1104.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.889522 (E_RNA) where: Base-Base interactions energy: -785.399 where: short stacking energy: -314.462 Base-Backbone interact. energy: -0.930 local terms energy: -322.560372 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -88.924 Dist. restrs. and SS energy: 3.970 (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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1069.304018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.304018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.193315 (E_RNA) where: Base-Base interactions energy: -782.898 where: short stacking energy: -288.183 Base-Backbone interact. energy: -0.453 local terms energy: -288.842249 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -88.865 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1022.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.970625 (E_RNA) where: Base-Base interactions energy: -747.583 where: short stacking energy: -294.404 Base-Backbone interact. energy: 1.928 local terms energy: -284.315559 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1296.023360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.023360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.141196 (E_RNA) where: Base-Base interactions energy: -908.108 where: short stacking energy: -389.379 Base-Backbone interact. energy: -0.982 local terms energy: -389.051139 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -120.793 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1290.678419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.678419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.615076 (E_RNA) where: Base-Base interactions energy: -911.010 where: short stacking energy: -378.401 Base-Backbone interact. energy: -0.847 local terms energy: -380.758138 where: bonds (distance) C4'-P energy: -72.626 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -115.327 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1248.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.529828 (E_RNA) where: Base-Base interactions energy: -893.866 where: short stacking energy: -362.903 Base-Backbone interact. energy: 0.074 local terms energy: -356.737266 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -109.693 Dist. restrs. and SS energy: 2.413 (S_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: 82 Temperature: 1.050000 Total energy: -1233.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.580268 (E_RNA) where: Base-Base interactions energy: -869.203 where: short stacking energy: -365.414 Base-Backbone interact. energy: -1.626 local terms energy: -363.751679 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -53.670 tors. eta vs tors. theta energy: -112.010 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1230.605617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.605617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.790001 (E_RNA) where: Base-Base interactions energy: -881.438 where: short stacking energy: -365.901 Base-Backbone interact. energy: -0.892 local terms energy: -351.459664 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -113.086 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1184.266953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.266953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.786620 (E_RNA) where: Base-Base interactions energy: -849.774 where: short stacking energy: -333.636 Base-Backbone interact. energy: -0.050 local terms energy: -338.532520 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -105.249 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1145.629767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.629767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.857226 (E_RNA) where: Base-Base interactions energy: -810.860 where: short stacking energy: -313.698 Base-Backbone interact. energy: -0.953 local terms energy: -336.043940 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1100.601482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.601482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.917787 (E_RNA) where: Base-Base interactions energy: -781.327 where: short stacking energy: -319.203 Base-Backbone interact. energy: -0.518 local terms energy: -321.072217 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -94.577 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1103.874005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.874005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.881454 (E_RNA) where: Base-Base interactions energy: -802.945 where: short stacking energy: -325.999 Base-Backbone interact. energy: -0.377 local terms energy: -301.558693 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -95.308 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: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -987.649301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.643042 (E_RNA) where: Base-Base interactions energy: -703.397 where: short stacking energy: -271.692 Base-Backbone interact. energy: -0.631 local terms energy: -288.614807 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1300.863670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.863670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.417105 (E_RNA) where: Base-Base interactions energy: -920.565 where: short stacking energy: -391.952 Base-Backbone interact. energy: -0.610 local terms energy: -381.242321 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -116.688 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1316.030581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.030581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.625594 (E_RNA) where: Base-Base interactions energy: -931.164 where: short stacking energy: -381.726 Base-Backbone interact. energy: -0.642 local terms energy: -385.819410 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -65.749 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -116.294 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1258.156728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.156728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.939750 (E_RNA) where: Base-Base interactions energy: -897.305 where: short stacking energy: -362.333 Base-Backbone interact. energy: -3.386 local terms energy: -359.249519 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -54.369 tors. eta vs tors. theta energy: -103.784 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1238.902256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.902256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.650771 (E_RNA) where: Base-Base interactions energy: -904.068 where: short stacking energy: -373.265 Base-Backbone interact. energy: -0.301 local terms energy: -336.281767 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -105.831 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1190.340401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.340401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.125288 (E_RNA) where: Base-Base interactions energy: -833.328 where: short stacking energy: -343.366 Base-Backbone interact. energy: -1.747 local terms energy: -358.051000 where: bonds (distance) C4'-P energy: -73.739 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -100.338 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1181.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.732409 (E_RNA) where: Base-Base interactions energy: -835.863 where: short stacking energy: -339.958 Base-Backbone interact. energy: 0.536 local terms energy: -347.405709 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -98.197 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1171.606999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.606999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.840930 (E_RNA) where: Base-Base interactions energy: -820.769 where: short stacking energy: -344.480 Base-Backbone interact. energy: -0.675 local terms energy: -355.838116 where: bonds (distance) C4'-P energy: -62.958 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1124.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.926918 (E_RNA) where: Base-Base interactions energy: -807.507 where: short stacking energy: -322.762 Base-Backbone interact. energy: -0.757 local terms energy: -317.662875 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -93.859 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1063.638930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.638930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.535665 (E_RNA) where: Base-Base interactions energy: -774.352 where: short stacking energy: -306.593 Base-Backbone interact. energy: -0.529 local terms energy: -290.655054 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -94.684 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -974.179588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.179588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.622718 (E_RNA) where: Base-Base interactions energy: -731.297 where: short stacking energy: -279.079 Base-Backbone interact. energy: 4.566 local terms energy: -252.891613 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1304.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.311557 (E_RNA) where: Base-Base interactions energy: -928.537 where: short stacking energy: -377.578 Base-Backbone interact. energy: -0.404 local terms energy: -377.931636 where: bonds (distance) C4'-P energy: -67.610 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -113.328 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1293.680442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.680442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.421103 (E_RNA) where: Base-Base interactions energy: -916.681 where: short stacking energy: -367.058 Base-Backbone interact. energy: -1.176 local terms energy: -377.563387 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -78.392 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -112.905 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1237.960110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.960110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.748686 (E_RNA) where: Base-Base interactions energy: -883.504 where: short stacking energy: -365.344 Base-Backbone interact. energy: 2.056 local terms energy: -358.300681 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -108.127 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1241.290088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.290088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.129620 (E_RNA) where: Base-Base interactions energy: -877.364 where: short stacking energy: -372.095 Base-Backbone interact. energy: -2.081 local terms energy: -363.683858 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -69.526 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 1.840 (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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1193.909081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.909081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.285734 (E_RNA) where: Base-Base interactions energy: -852.484 where: short stacking energy: -349.556 Base-Backbone interact. energy: -0.159 local terms energy: -343.643046 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -104.000 Dist. restrs. and SS energy: 2.377 (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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1159.551479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.551479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.934989 (E_RNA) where: Base-Base interactions energy: -817.994 where: short stacking energy: -316.807 Base-Backbone interact. energy: -1.159 local terms energy: -342.781831 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1162.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.880930 (E_RNA) where: Base-Base interactions energy: -813.853 where: short stacking energy: -351.080 Base-Backbone interact. energy: -0.718 local terms energy: -349.310215 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -96.806 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1131.412459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.412459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.339414 (E_RNA) where: Base-Base interactions energy: -800.827 where: short stacking energy: -319.236 Base-Backbone interact. energy: 0.079 local terms energy: -333.436745 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -107.116 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1080.700129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.700129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.215788 (E_RNA) where: Base-Base interactions energy: -775.093 where: short stacking energy: -313.738 Base-Backbone interact. energy: -0.276 local terms energy: -306.846298 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1007.819119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.819119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.466901 (E_RNA) where: Base-Base interactions energy: -741.050 where: short stacking energy: -288.158 Base-Backbone interact. energy: 0.474 local terms energy: -271.891062 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1307.230268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.230268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.945854 (E_RNA) where: Base-Base interactions energy: -937.230 where: short stacking energy: -382.515 Base-Backbone interact. energy: -0.808 local terms energy: -370.908413 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -112.915 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1267.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.024538 (E_RNA) where: Base-Base interactions energy: -909.914 where: short stacking energy: -378.458 Base-Backbone interact. energy: -0.548 local terms energy: -358.562379 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -112.102 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1260.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.024525 (E_RNA) where: Base-Base interactions energy: -894.546 where: short stacking energy: -365.357 Base-Backbone interact. energy: -0.635 local terms energy: -366.843712 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -106.953 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1256.903426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.903426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.146147 (E_RNA) where: Base-Base interactions energy: -899.741 where: short stacking energy: -371.931 Base-Backbone interact. energy: -0.697 local terms energy: -357.707709 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -109.967 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1207.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.656296 (E_RNA) where: Base-Base interactions energy: -866.679 where: short stacking energy: -358.213 Base-Backbone interact. energy: -0.863 local terms energy: -341.114965 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -103.448 Dist. restrs. and SS energy: 1.546 (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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1166.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.648054 (E_RNA) where: Base-Base interactions energy: -824.335 where: short stacking energy: -323.365 Base-Backbone interact. energy: -0.152 local terms energy: -344.161262 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -98.455 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1161.346338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.346338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.936703 (E_RNA) where: Base-Base interactions energy: -830.029 where: short stacking energy: -336.783 Base-Backbone interact. energy: -0.283 local terms energy: -332.624138 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -110.807 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1120.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.139064 (E_RNA) where: Base-Base interactions energy: -789.865 where: short stacking energy: -316.466 Base-Backbone interact. energy: 0.635 local terms energy: -332.965083 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1117.052533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.052533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.982125 (E_RNA) where: Base-Base interactions energy: -802.796 where: short stacking energy: -321.969 Base-Backbone interact. energy: -1.536 local terms energy: -319.765265 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -68.254 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -99.082 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -986.585662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.585662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.757344 (E_RNA) where: Base-Base interactions energy: -716.219 where: short stacking energy: -285.692 Base-Backbone interact. energy: 2.158 local terms energy: -281.696570 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -81.595 Dist. restrs. and SS energy: 9.172 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1311.022406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.022406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.900635 (E_RNA) where: Base-Base interactions energy: -930.468 where: short stacking energy: -390.715 Base-Backbone interact. energy: -1.034 local terms energy: -381.397806 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -118.522 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1261.323432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.323432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.508948 (E_RNA) where: Base-Base interactions energy: -901.973 where: short stacking energy: -367.182 Base-Backbone interact. energy: -0.828 local terms energy: -361.707436 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -106.477 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1297.860296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.860296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.730142 (E_RNA) where: Base-Base interactions energy: -922.254 where: short stacking energy: -383.006 Base-Backbone interact. energy: -2.312 local terms energy: -376.163734 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -54.551 tors. eta vs tors. theta energy: -112.394 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1260.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.758453 (E_RNA) where: Base-Base interactions energy: -890.637 where: short stacking energy: -357.494 Base-Backbone interact. energy: -0.349 local terms energy: -371.773309 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -81.105 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -110.847 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1209.173109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.173109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.067411 (E_RNA) where: Base-Base interactions energy: -858.118 where: short stacking energy: -358.253 Base-Backbone interact. energy: -1.477 local terms energy: -351.471992 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -106.128 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: 86 Temperature: 1.150000 Total energy: -1208.310608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.310608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.468726 (E_RNA) where: Base-Base interactions energy: -859.368 where: short stacking energy: -349.416 Base-Backbone interact. energy: -0.344 local terms energy: -350.757090 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -98.091 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1141.643939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.643939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.282691 (E_RNA) where: Base-Base interactions energy: -822.971 where: short stacking energy: -324.146 Base-Backbone interact. energy: 1.687 local terms energy: -322.998720 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -65.845 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -98.018 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1110.457747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.457747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.781863 (E_RNA) where: Base-Base interactions energy: -799.167 where: short stacking energy: -309.201 Base-Backbone interact. energy: 1.383 local terms energy: -314.997925 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1137.685739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.595619 (E_RNA) where: Base-Base interactions energy: -818.245 where: short stacking energy: -331.516 Base-Backbone interact. energy: -0.356 local terms energy: -320.994522 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -65.933 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -101.750 Dist. restrs. and SS energy: 1.910 (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: 86 Temperature: 1.350000 Total energy: -969.030229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.030229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.041908 (E_RNA) where: Base-Base interactions energy: -690.198 where: short stacking energy: -276.722 Base-Backbone interact. energy: -0.243 local terms energy: -287.071007 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1342.109364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.109364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.516161 (E_RNA) where: Base-Base interactions energy: -963.344 where: short stacking energy: -388.285 Base-Backbone interact. energy: 3.040 local terms energy: -383.212567 where: bonds (distance) C4'-P energy: -65.194 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -119.025 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1276.704838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.704838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.643252 (E_RNA) where: Base-Base interactions energy: -918.327 where: short stacking energy: -386.445 Base-Backbone interact. energy: -0.332 local terms energy: -359.984188 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -114.126 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1261.387148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.387148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.462021 (E_RNA) where: Base-Base interactions energy: -903.954 where: short stacking energy: -373.824 Base-Backbone interact. energy: -0.664 local terms energy: -358.843812 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -113.991 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1253.852875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.852875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.811556 (E_RNA) where: Base-Base interactions energy: -893.666 where: short stacking energy: -348.962 Base-Backbone interact. energy: -1.273 local terms energy: -360.872564 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -109.403 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1199.325073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.325073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.291950 (E_RNA) where: Base-Base interactions energy: -848.883 where: short stacking energy: -345.522 Base-Backbone interact. energy: -0.406 local terms energy: -352.002558 where: bonds (distance) C4'-P energy: -63.405 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -77.320 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 1.967 (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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1197.047296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.047296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.768340 (E_RNA) where: Base-Base interactions energy: -848.041 where: short stacking energy: -336.787 Base-Backbone interact. energy: -0.202 local terms energy: -350.525536 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -77.084 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -93.966 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1147.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.781261 (E_RNA) where: Base-Base interactions energy: -808.097 where: short stacking energy: -326.462 Base-Backbone interact. energy: -0.745 local terms energy: -340.939352 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -103.786 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1120.857735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.857735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.327916 (E_RNA) where: Base-Base interactions energy: -818.825 where: short stacking energy: -327.573 Base-Backbone interact. energy: -0.232 local terms energy: -303.271081 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -92.923 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1090.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.522115 (E_RNA) where: Base-Base interactions energy: -788.926 where: short stacking energy: -318.726 Base-Backbone interact. energy: 1.841 local terms energy: -305.436782 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -98.566 Dist. restrs. and SS energy: 2.133 (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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1003.122825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.122825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.696563 (E_RNA) where: Base-Base interactions energy: -712.294 where: short stacking energy: -306.335 Base-Backbone interact. energy: -0.879 local terms energy: -297.523308 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -92.778 Dist. restrs. and SS energy: 7.574 (S_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: 88 Temperature: 0.900000 Total energy: -1309.217501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.217501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.598709 (E_RNA) where: Base-Base interactions energy: -919.887 where: short stacking energy: -386.844 Base-Backbone interact. energy: -0.087 local terms energy: -390.625225 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -60.808 tors. eta vs tors. theta energy: -117.409 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1317.793420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.793420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.851654 (E_RNA) where: Base-Base interactions energy: -937.722 where: short stacking energy: -382.526 Base-Backbone interact. energy: -0.129 local terms energy: -382.000572 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -81.558 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -115.185 Dist. restrs. and SS energy: 2.058 (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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1270.886626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.886626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.916050 (E_RNA) where: Base-Base interactions energy: -896.790 where: short stacking energy: -353.773 Base-Backbone interact. energy: -0.752 local terms energy: -375.374276 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -106.676 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1239.173308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.173308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.067006 (E_RNA) where: Base-Base interactions energy: -891.207 where: short stacking energy: -363.177 Base-Backbone interact. energy: -1.130 local terms energy: -348.730135 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -113.612 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1219.876075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.876075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.719644 (E_RNA) where: Base-Base interactions energy: -873.854 where: short stacking energy: -344.820 Base-Backbone interact. energy: -1.675 local terms energy: -347.190246 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -102.490 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1185.364359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.364359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.294643 (E_RNA) where: Base-Base interactions energy: -849.174 where: short stacking energy: -346.641 Base-Backbone interact. energy: -1.402 local terms energy: -336.718922 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -99.871 Dist. restrs. and SS energy: 1.930 (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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1184.873862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.873862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.548951 (E_RNA) where: Base-Base interactions energy: -864.161 where: short stacking energy: -335.792 Base-Backbone interact. energy: -1.571 local terms energy: -320.817003 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -101.906 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1116.134199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.956574 (E_RNA) where: Base-Base interactions energy: -799.569 where: short stacking energy: -324.173 Base-Backbone interact. energy: -0.029 local terms energy: -319.358401 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -91.674 Dist. restrs. and SS energy: 2.822 (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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1028.333806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.333806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.763590 (E_RNA) where: Base-Base interactions energy: -764.819 where: short stacking energy: -291.370 Base-Backbone interact. energy: -0.381 local terms energy: -269.563742 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -80.704 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1080.592990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.592990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.046602 (E_RNA) where: Base-Base interactions energy: -766.756 where: short stacking energy: -321.028 Base-Backbone interact. energy: 1.387 local terms energy: -316.677232 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -99.312 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1319.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.324832 (E_RNA) where: Base-Base interactions energy: -922.661 where: short stacking energy: -397.275 Base-Backbone interact. energy: -0.092 local terms energy: -399.572348 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -86.753 flat angles P-C4'-P energy: -58.327 tors. eta vs tors. theta energy: -123.089 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1306.268742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.268742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.516604 (E_RNA) where: Base-Base interactions energy: -928.702 where: short stacking energy: -392.010 Base-Backbone interact. energy: -0.992 local terms energy: -377.822579 where: bonds (distance) C4'-P energy: -66.778 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -110.749 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1267.422151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.422151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.025191 (E_RNA) where: Base-Base interactions energy: -917.409 where: short stacking energy: -374.309 Base-Backbone interact. energy: -0.340 local terms energy: -351.276269 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -108.159 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1241.718884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.718884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.199578 (E_RNA) where: Base-Base interactions energy: -897.014 where: short stacking energy: -362.759 Base-Backbone interact. energy: -0.361 local terms energy: -346.824483 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -109.278 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1227.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.931202 (E_RNA) where: Base-Base interactions energy: -868.093 where: short stacking energy: -359.026 Base-Backbone interact. energy: -1.157 local terms energy: -359.680880 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -108.183 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1180.465683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.465683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.135503 (E_RNA) where: Base-Base interactions energy: -860.442 where: short stacking energy: -339.738 Base-Backbone interact. energy: -0.780 local terms energy: -320.913850 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -108.752 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. 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: -1138.295158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.295158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.204331 (E_RNA) where: Base-Base interactions energy: -818.808 where: short stacking energy: -331.506 Base-Backbone interact. energy: -0.700 local terms energy: -321.696626 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1072.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.942203 (E_RNA) where: Base-Base interactions energy: -809.310 where: short stacking energy: -313.690 Base-Backbone interact. energy: 1.777 local terms energy: -268.409766 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -86.997 Dist. restrs. and SS energy: 3.242 (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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1071.922994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.922994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.728150 (E_RNA) where: Base-Base interactions energy: -783.771 where: short stacking energy: -309.143 Base-Backbone interact. energy: 0.364 local terms energy: -290.321272 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -95.952 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1061.364416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.364416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.963957 (E_RNA) where: Base-Base interactions energy: -767.064 where: short stacking energy: -281.966 Base-Backbone interact. energy: -0.780 local terms energy: -295.120538 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -64.446 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1316.128104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.128104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.129126 (E_RNA) where: Base-Base interactions energy: -935.031 where: short stacking energy: -400.194 Base-Backbone interact. energy: -0.009 local terms energy: -383.088687 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -84.275 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -123.862 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. 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: -1342.728539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.728539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.865643 (E_RNA) where: Base-Base interactions energy: -960.324 where: short stacking energy: -400.478 Base-Backbone interact. energy: 0.282 local terms energy: -383.824024 where: bonds (distance) C4'-P energy: -77.963 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -119.481 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1280.214607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.214607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.504378 (E_RNA) where: Base-Base interactions energy: -901.234 where: short stacking energy: -367.862 Base-Backbone interact. energy: -1.476 local terms energy: -378.794348 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -113.398 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1260.267715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.267715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.796203 (E_RNA) where: Base-Base interactions energy: -890.152 where: short stacking energy: -358.903 Base-Backbone interact. energy: 0.795 local terms energy: -373.439225 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -65.147 tors. eta vs tors. theta energy: -106.888 Dist. restrs. and SS energy: 2.528 (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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1193.427880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.427880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.718216 (E_RNA) where: Base-Base interactions energy: -850.198 where: short stacking energy: -328.380 Base-Backbone interact. energy: 0.905 local terms energy: -346.425457 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -94.604 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1192.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.314330 (E_RNA) where: Base-Base interactions energy: -848.101 where: short stacking energy: -346.823 Base-Backbone interact. energy: -1.073 local terms energy: -345.139982 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -103.039 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1132.403329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.403329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.828528 (E_RNA) where: Base-Base interactions energy: -777.514 where: short stacking energy: -322.029 Base-Backbone interact. energy: -0.271 local terms energy: -358.043351 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -81.748 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -102.263 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1100.242347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.242347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.196688 (E_RNA) where: Base-Base interactions energy: -800.340 where: short stacking energy: -303.679 Base-Backbone interact. energy: 0.091 local terms energy: -302.947780 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -92.611 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1102.226407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.226407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.688938 (E_RNA) where: Base-Base interactions energy: -783.186 where: short stacking energy: -314.011 Base-Backbone interact. energy: -1.266 local terms energy: -319.236784 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -88.400 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1047.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.608940 (E_RNA) where: Base-Base interactions energy: -778.111 where: short stacking energy: -294.302 Base-Backbone interact. energy: -0.111 local terms energy: -271.386827 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: 2.241 (S_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: 91 Temperature: 0.900000 Total energy: -1327.271895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.271895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.167472 (E_RNA) where: Base-Base interactions energy: -932.586 where: short stacking energy: -396.925 Base-Backbone interact. energy: -0.944 local terms energy: -395.637812 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -126.063 Dist. restrs. and SS energy: 1.896 (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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1348.848376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.946303 (E_RNA) where: Base-Base interactions energy: -954.120 where: short stacking energy: -398.145 Base-Backbone interact. energy: -1.025 local terms energy: -396.343367 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -118.348 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1269.720803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.720803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.419767 (E_RNA) where: Base-Base interactions energy: -903.636 where: short stacking energy: -376.624 Base-Backbone interact. energy: -0.923 local terms energy: -367.861092 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -64.608 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -113.748 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1254.618996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.618996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.022710 (E_RNA) where: Base-Base interactions energy: -891.298 where: short stacking energy: -358.170 Base-Backbone interact. energy: -1.442 local terms energy: -363.283382 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -50.625 tors. eta vs tors. theta energy: -104.742 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1227.721300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.721300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.815881 (E_RNA) where: Base-Base interactions energy: -871.497 where: short stacking energy: -363.505 Base-Backbone interact. energy: -0.287 local terms energy: -358.032308 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -112.376 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1185.584703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.584703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.513347 (E_RNA) where: Base-Base interactions energy: -832.632 where: short stacking energy: -343.857 Base-Backbone interact. energy: -0.139 local terms energy: -355.742743 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -100.592 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. 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: -1125.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.421725 (E_RNA) where: Base-Base interactions energy: -806.034 where: short stacking energy: -329.142 Base-Backbone interact. energy: 0.117 local terms energy: -323.504063 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -95.331 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1137.803214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.803214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.219563 (E_RNA) where: Base-Base interactions energy: -805.209 where: short stacking energy: -335.659 Base-Backbone interact. energy: -1.168 local terms energy: -332.841959 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -101.399 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1046.295751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.295751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.742887 (E_RNA) where: Base-Base interactions energy: -743.617 where: short stacking energy: -301.675 Base-Backbone interact. energy: -2.578 local terms energy: -303.548768 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -88.514 Dist. restrs. and SS energy: 3.447 (S_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: 91 Temperature: 1.350000 Total energy: -1068.879494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.879494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.626443 (E_RNA) where: Base-Base interactions energy: -767.184 where: short stacking energy: -306.695 Base-Backbone interact. energy: 1.111 local terms energy: -305.553785 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -92.087 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1328.236177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.236177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.413724 (E_RNA) where: Base-Base interactions energy: -943.210 where: short stacking energy: -389.590 Base-Backbone interact. energy: -2.110 local terms energy: -385.093832 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -113.613 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1284.914201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.914201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.346362 (E_RNA) where: Base-Base interactions energy: -904.425 where: short stacking energy: -364.195 Base-Backbone interact. energy: 1.382 local terms energy: -383.302410 where: bonds (distance) C4'-P energy: -65.463 bonds (distance) P-C4' energy: -75.150 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -113.199 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1279.329491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.329491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.149890 (E_RNA) where: Base-Base interactions energy: -913.922 where: short stacking energy: -351.869 Base-Backbone interact. energy: -0.694 local terms energy: -366.533501 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -112.643 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1241.607431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.607431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.569558 (E_RNA) where: Base-Base interactions energy: -891.290 where: short stacking energy: -366.041 Base-Backbone interact. energy: -0.716 local terms energy: -352.563453 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -114.299 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1222.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.707658 (E_RNA) where: Base-Base interactions energy: -871.048 where: short stacking energy: -356.825 Base-Backbone interact. energy: -0.315 local terms energy: -353.344967 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -68.459 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -101.958 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1196.104575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.104575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.247253 (E_RNA) where: Base-Base interactions energy: -854.651 where: short stacking energy: -338.261 Base-Backbone interact. energy: -0.077 local terms energy: -343.519987 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -106.512 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1115.822964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.822964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.325084 (E_RNA) where: Base-Base interactions energy: -811.008 where: short stacking energy: -321.327 Base-Backbone interact. energy: -0.113 local terms energy: -308.203311 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -90.692 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1136.502109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.502109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.382350 (E_RNA) where: Base-Base interactions energy: -807.832 where: short stacking energy: -320.107 Base-Backbone interact. energy: -2.143 local terms energy: -329.407142 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -99.528 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1097.158194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.158194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.584502 (E_RNA) where: Base-Base interactions energy: -789.511 where: short stacking energy: -299.516 Base-Backbone interact. energy: 1.037 local terms energy: -311.110923 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -95.647 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1006.012909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.012909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.970134 (E_RNA) where: Base-Base interactions energy: -711.744 where: short stacking energy: -281.586 Base-Backbone interact. energy: 2.646 local terms energy: -299.871953 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -83.662 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1328.884782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.884782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.504343 (E_RNA) where: Base-Base interactions energy: -942.488 where: short stacking energy: -389.990 Base-Backbone interact. energy: -0.489 local terms energy: -388.526986 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -81.530 flat angles C4'-P-C4' energy: -77.582 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -110.214 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1297.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.969669 (E_RNA) where: Base-Base interactions energy: -935.753 where: short stacking energy: -380.588 Base-Backbone interact. energy: -1.015 local terms energy: -363.201767 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -64.374 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1269.270239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.270239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.090460 (E_RNA) where: Base-Base interactions energy: -900.153 where: short stacking energy: -372.118 Base-Backbone interact. energy: -0.818 local terms energy: -371.119770 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -110.431 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1237.560099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.560099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.671059 (E_RNA) where: Base-Base interactions energy: -869.452 where: short stacking energy: -350.508 Base-Backbone interact. energy: -0.918 local terms energy: -369.300522 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -107.645 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1231.171812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.171812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.583321 (E_RNA) where: Base-Base interactions energy: -882.153 where: short stacking energy: -372.341 Base-Backbone interact. energy: 1.324 local terms energy: -352.754414 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -113.258 Dist. restrs. and SS energy: 2.412 (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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1185.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.677411 (E_RNA) where: Base-Base interactions energy: -841.622 where: short stacking energy: -343.134 Base-Backbone interact. energy: 0.384 local terms energy: -346.439983 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -101.444 Dist. restrs. and SS energy: 2.267 (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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1149.610533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.610533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.208333 (E_RNA) where: Base-Base interactions energy: -824.619 where: short stacking energy: -334.486 Base-Backbone interact. energy: 0.846 local terms energy: -328.435078 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -100.556 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1120.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.213488 (E_RNA) where: Base-Base interactions energy: -782.410 where: short stacking energy: -319.730 Base-Backbone interact. energy: 0.645 local terms energy: -341.448314 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 2.626 (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: 93 Temperature: 1.300000 Total energy: -1068.493149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.493149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.518752 (E_RNA) where: Base-Base interactions energy: -796.647 where: short stacking energy: -306.426 Base-Backbone interact. energy: 1.247 local terms energy: -277.118669 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -86.339 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -966.746234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.746234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.749924 (E_RNA) where: Base-Base interactions energy: -705.148 where: short stacking energy: -273.036 Base-Backbone interact. energy: 0.768 local terms energy: -269.370109 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -76.599 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1312.399950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.399950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.173366 (E_RNA) where: Base-Base interactions energy: -939.631 where: short stacking energy: -394.979 Base-Backbone interact. energy: -1.756 local terms energy: -372.786402 where: bonds (distance) C4'-P energy: -64.306 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -116.021 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1329.167717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.167717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.792066 (E_RNA) where: Base-Base interactions energy: -954.400 where: short stacking energy: -375.788 Base-Backbone interact. energy: -0.641 local terms energy: -375.751580 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -114.339 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1265.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.984939 (E_RNA) where: Base-Base interactions energy: -896.627 where: short stacking energy: -370.674 Base-Backbone interact. energy: 1.528 local terms energy: -371.886577 where: bonds (distance) C4'-P energy: -64.744 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -115.919 Dist. restrs. and SS energy: 1.780 (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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1250.512092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.512092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.863742 (E_RNA) where: Base-Base interactions energy: -905.901 where: short stacking energy: -355.309 Base-Backbone interact. energy: -0.690 local terms energy: -346.273049 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -100.914 Dist. restrs. and SS energy: 2.352 (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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1219.556588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.556588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.312225 (E_RNA) where: Base-Base interactions energy: -867.836 where: short stacking energy: -361.675 Base-Backbone interact. energy: -0.662 local terms energy: -352.813920 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -109.585 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1191.362463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.362463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.397190 (E_RNA) where: Base-Base interactions energy: -846.477 where: short stacking energy: -346.281 Base-Backbone interact. energy: -0.844 local terms energy: -346.352984 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -102.957 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1137.653206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.653206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.788175 (E_RNA) where: Base-Base interactions energy: -813.278 where: short stacking energy: -322.588 Base-Backbone interact. energy: -0.288 local terms energy: -325.889694 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -94.834 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1115.217862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.217862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.206309 (E_RNA) where: Base-Base interactions energy: -836.447 where: short stacking energy: -344.494 Base-Backbone interact. energy: -0.204 local terms energy: -280.555735 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -99.946 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1032.908836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.908836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.502885 (E_RNA) where: Base-Base interactions energy: -734.678 where: short stacking energy: -281.413 Base-Backbone interact. energy: 0.966 local terms energy: -301.791524 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -77.666 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1067.278620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.278620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.114048 (E_RNA) where: Base-Base interactions energy: -769.841 where: short stacking energy: -312.015 Base-Backbone interact. energy: 0.552 local terms energy: -299.825071 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -94.111 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1303.787786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.787786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.795052 (E_RNA) where: Base-Base interactions energy: -944.234 where: short stacking energy: -386.113 Base-Backbone interact. energy: -2.365 local terms energy: -359.196545 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -109.482 Dist. restrs. and SS energy: 2.007 (S_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: 95 Temperature: 0.950000 Total energy: -1286.232979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.232979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.913840 (E_RNA) where: Base-Base interactions energy: -902.271 where: short stacking energy: -370.456 Base-Backbone interact. energy: -0.757 local terms energy: -384.885426 where: bonds (distance) C4'-P energy: -71.319 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -114.280 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1293.858859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.858859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.180051 (E_RNA) where: Base-Base interactions energy: -935.514 where: short stacking energy: -378.906 Base-Backbone interact. energy: -1.198 local terms energy: -359.468458 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -72.434 flat angles C4'-P-C4' energy: -74.081 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -107.146 Dist. restrs. and SS energy: 2.321 (S_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: 95 Temperature: 1.050000 Total energy: -1235.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.968400 (E_RNA) where: Base-Base interactions energy: -872.287 where: short stacking energy: -364.128 Base-Backbone interact. energy: -1.573 local terms energy: -365.108340 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -112.700 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. 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: -1220.659641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.659641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.679502 (E_RNA) where: Base-Base interactions energy: -885.070 where: short stacking energy: -347.423 Base-Backbone interact. energy: -1.493 local terms energy: -336.116693 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -103.246 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1188.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.667671 (E_RNA) where: Base-Base interactions energy: -853.614 where: short stacking energy: -350.039 Base-Backbone interact. energy: -1.350 local terms energy: -335.703770 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -103.626 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1162.018356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.018356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.499804 (E_RNA) where: Base-Base interactions energy: -831.658 where: short stacking energy: -334.376 Base-Backbone interact. energy: -0.268 local terms energy: -332.573273 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -93.873 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: 95 Temperature: 1.250000 Total energy: -1153.099322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.099322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.192557 (E_RNA) where: Base-Base interactions energy: -816.004 where: short stacking energy: -334.943 Base-Backbone interact. energy: -0.691 local terms energy: -338.497711 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -107.044 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1030.409653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.409653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.929041 (E_RNA) where: Base-Base interactions energy: -756.215 where: short stacking energy: -298.569 Base-Backbone interact. energy: 4.743 local terms energy: -282.457099 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 3.519 (S_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: 95 Temperature: 1.350000 Total energy: -1071.916166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.916166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.280883 (E_RNA) where: Base-Base interactions energy: -791.161 where: short stacking energy: -316.545 Base-Backbone interact. energy: -1.973 local terms energy: -283.147467 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -93.241 Dist. restrs. and SS energy: 4.365 (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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1318.463546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.463546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.022072 (E_RNA) where: Base-Base interactions energy: -948.621 where: short stacking energy: -372.221 Base-Backbone interact. energy: -0.666 local terms energy: -370.735134 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -56.196 tors. eta vs tors. theta energy: -116.480 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1283.917004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.917004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.932934 (E_RNA) where: Base-Base interactions energy: -917.763 where: short stacking energy: -368.288 Base-Backbone interact. energy: -1.004 local terms energy: -367.165712 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -108.943 Dist. restrs. and SS energy: 2.016 (S_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: 96 Temperature: 1.000000 Total energy: -1274.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.635579 (E_RNA) where: Base-Base interactions energy: -905.010 where: short stacking energy: -378.610 Base-Backbone interact. energy: -0.412 local terms energy: -372.213009 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -111.905 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1283.886658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.886658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.422993 (E_RNA) where: Base-Base interactions energy: -906.928 where: short stacking energy: -365.064 Base-Backbone interact. energy: -0.978 local terms energy: -378.516664 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -115.170 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1220.334839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.194627 (E_RNA) where: Base-Base interactions energy: -878.311 where: short stacking energy: -343.987 Base-Backbone interact. energy: -2.108 local terms energy: -342.776208 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -99.896 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1194.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.737270 (E_RNA) where: Base-Base interactions energy: -849.970 where: short stacking energy: -344.927 Base-Backbone interact. energy: -0.694 local terms energy: -346.177703 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1134.978385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.495857 (E_RNA) where: Base-Base interactions energy: -819.439 where: short stacking energy: -325.655 Base-Backbone interact. energy: 0.442 local terms energy: -317.498724 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -96.329 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1108.868862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.868862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.520567 (E_RNA) where: Base-Base interactions energy: -801.817 where: short stacking energy: -328.225 Base-Backbone interact. energy: 0.314 local terms energy: -311.490399 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -104.629 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1089.494231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.494231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.380363 (E_RNA) where: Base-Base interactions energy: -783.913 where: short stacking energy: -323.533 Base-Backbone interact. energy: -0.388 local terms energy: -309.079290 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1001.765083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.765083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.679893 (E_RNA) where: Base-Base interactions energy: -731.055 where: short stacking energy: -289.043 Base-Backbone interact. energy: 1.613 local terms energy: -277.237616 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1321.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.921981 (E_RNA) where: Base-Base interactions energy: -935.622 where: short stacking energy: -374.048 Base-Backbone interact. energy: -1.330 local terms energy: -386.970212 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -68.368 flat angles C4'-P-C4' energy: -81.416 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -113.820 Dist. restrs. and SS energy: 2.052 (S_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: 97 Temperature: 0.950000 Total energy: -1288.677387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.677387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.254724 (E_RNA) where: Base-Base interactions energy: -901.809 where: short stacking energy: -374.890 Base-Backbone interact. energy: -0.092 local terms energy: -388.353848 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -60.307 tors. eta vs tors. theta energy: -108.396 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1243.116032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.116032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.085986 (E_RNA) where: Base-Base interactions energy: -879.923 where: short stacking energy: -356.758 Base-Backbone interact. energy: -1.213 local terms energy: -363.949904 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -75.608 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -105.545 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1288.285051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.285051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.893048 (E_RNA) where: Base-Base interactions energy: -916.393 where: short stacking energy: -378.820 Base-Backbone interact. energy: -0.450 local terms energy: -373.049847 where: bonds (distance) C4'-P energy: -68.604 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -113.124 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1257.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.093624 (E_RNA) where: Base-Base interactions energy: -908.300 where: short stacking energy: -365.649 Base-Backbone interact. energy: -1.231 local terms energy: -350.562974 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -84.840 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -102.471 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1187.683019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.683019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.677150 (E_RNA) where: Base-Base interactions energy: -831.294 where: short stacking energy: -340.021 Base-Backbone interact. energy: -0.574 local terms energy: -357.809265 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -78.655 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -106.323 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1149.426852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.426852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.437535 (E_RNA) where: Base-Base interactions energy: -828.345 where: short stacking energy: -331.351 Base-Backbone interact. energy: -0.607 local terms energy: -322.485228 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -97.841 Dist. restrs. and SS energy: 2.011 (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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1114.587250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.587250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.731680 (E_RNA) where: Base-Base interactions energy: -807.246 where: short stacking energy: -323.751 Base-Backbone interact. energy: -1.039 local terms energy: -308.603369 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -94.184 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1070.999004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.999004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.592932 (E_RNA) where: Base-Base interactions energy: -753.206 where: short stacking energy: -302.716 Base-Backbone interact. energy: -0.300 local terms energy: -320.086378 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -95.479 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1037.331263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.331263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.164097 (E_RNA) where: Base-Base interactions energy: -757.867 where: short stacking energy: -294.354 Base-Backbone interact. energy: -0.712 local terms energy: -287.585310 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 8.833 (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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1313.837789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.837789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.128845 (E_RNA) where: Base-Base interactions energy: -940.657 where: short stacking energy: -392.185 Base-Backbone interact. energy: -0.473 local terms energy: -374.999009 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -71.174 flat angles C4'-P-C4' energy: -78.272 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: 2.291 (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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1299.628795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.628795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.257947 (E_RNA) where: Base-Base interactions energy: -931.103 where: short stacking energy: -384.037 Base-Backbone interact. energy: -2.552 local terms energy: -367.603244 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -54.578 tors. eta vs tors. theta energy: -119.307 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1290.571279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.571279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.174064 (E_RNA) where: Base-Base interactions energy: -916.339 where: short stacking energy: -367.013 Base-Backbone interact. energy: -2.641 local terms energy: -373.193652 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -115.734 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1245.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.585349 (E_RNA) where: Base-Base interactions energy: -899.044 where: short stacking energy: -374.291 Base-Backbone interact. energy: -0.828 local terms energy: -347.713411 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1193.223840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.223840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.266505 (E_RNA) where: Base-Base interactions energy: -841.826 where: short stacking energy: -349.125 Base-Backbone interact. energy: -0.033 local terms energy: -356.407378 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -111.032 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1239.835798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.835798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.736002 (E_RNA) where: Base-Base interactions energy: -883.275 where: short stacking energy: -356.445 Base-Backbone interact. energy: -0.242 local terms energy: -357.218816 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -103.136 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1161.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.424539 (E_RNA) where: Base-Base interactions energy: -827.391 where: short stacking energy: -339.125 Base-Backbone interact. energy: -0.329 local terms energy: -335.704380 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -75.460 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -101.932 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1134.189576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.189576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.938686 (E_RNA) where: Base-Base interactions energy: -788.480 where: short stacking energy: -317.238 Base-Backbone interact. energy: -0.291 local terms energy: -349.167177 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1089.153139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.153139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.749241 (E_RNA) where: Base-Base interactions energy: -786.904 where: short stacking energy: -318.492 Base-Backbone interact. energy: -1.318 local terms energy: -304.526898 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1028.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.093658 (E_RNA) where: Base-Base interactions energy: -739.937 where: short stacking energy: -296.075 Base-Backbone interact. energy: 0.091 local terms energy: -293.247306 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: 4.907 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1319.564739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.564739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.858160 (E_RNA) where: Base-Base interactions energy: -928.213 where: short stacking energy: -385.189 Base-Backbone interact. energy: -1.007 local terms energy: -392.638127 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -113.297 Dist. restrs. and SS energy: 2.293 (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: 99 Temperature: 0.950000 Total energy: -1321.908301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.908301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.895446 (E_RNA) where: Base-Base interactions energy: -936.446 where: short stacking energy: -376.063 Base-Backbone interact. energy: -2.156 local terms energy: -385.292683 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1293.691371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.691371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.980848 (E_RNA) where: Base-Base interactions energy: -936.542 where: short stacking energy: -376.764 Base-Backbone interact. energy: -0.043 local terms energy: -358.395442 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -112.414 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1218.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.299919 (E_RNA) where: Base-Base interactions energy: -871.509 where: short stacking energy: -358.074 Base-Backbone interact. energy: -1.145 local terms energy: -349.645930 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -110.801 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1225.778893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.778893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.730435 (E_RNA) where: Base-Base interactions energy: -880.239 where: short stacking energy: -352.068 Base-Backbone interact. energy: -2.030 local terms energy: -347.461259 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -109.815 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1237.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.756442 (E_RNA) where: Base-Base interactions energy: -885.037 where: short stacking energy: -344.182 Base-Backbone interact. energy: 0.573 local terms energy: -354.292315 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -78.180 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -108.694 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: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1151.941650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.941650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.912397 (E_RNA) where: Base-Base interactions energy: -817.528 where: short stacking energy: -339.854 Base-Backbone interact. energy: -0.304 local terms energy: -337.080740 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -104.724 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1116.363070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.363070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.569956 (E_RNA) where: Base-Base interactions energy: -819.621 where: short stacking energy: -329.191 Base-Backbone interact. energy: -0.826 local terms energy: -298.123485 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -91.031 Dist. restrs. and SS energy: 2.207 (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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1120.944270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.944270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.238557 (E_RNA) where: Base-Base interactions energy: -815.605 where: short stacking energy: -330.894 Base-Backbone interact. energy: -0.390 local terms energy: -308.243393 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -68.608 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1002.784692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.784692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.633003 (E_RNA) where: Base-Base interactions energy: -697.626 where: short stacking energy: -282.315 Base-Backbone interact. energy: -1.330 local terms energy: -307.677335 where: bonds (distance) C4'-P energy: -69.773 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1336.801273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.801273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.207598 (E_RNA) where: Base-Base interactions energy: -946.345 where: short stacking energy: -382.560 Base-Backbone interact. energy: -0.949 local terms energy: -391.961308 where: bonds (distance) C4'-P energy: -68.629 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -81.115 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -112.925 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1294.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.943444 (E_RNA) where: Base-Base interactions energy: -910.359 where: short stacking energy: -381.989 Base-Backbone interact. energy: -0.277 local terms energy: -386.307675 where: bonds (distance) C4'-P energy: -69.503 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -114.928 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1274.088117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.088117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.098498 (E_RNA) where: Base-Base interactions energy: -906.124 where: short stacking energy: -362.578 Base-Backbone interact. energy: -2.031 local terms energy: -367.943840 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -77.319 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -110.837 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1226.794599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.794599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.175144 (E_RNA) where: Base-Base interactions energy: -864.764 where: short stacking energy: -356.937 Base-Backbone interact. energy: -0.469 local terms energy: -362.942758 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -108.136 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1228.612744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.612744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.124787 (E_RNA) where: Base-Base interactions energy: -894.171 where: short stacking energy: -356.152 Base-Backbone interact. energy: -0.348 local terms energy: -335.606291 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -64.544 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -107.603 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1206.866802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.866802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.902126 (E_RNA) where: Base-Base interactions energy: -867.923 where: short stacking energy: -350.374 Base-Backbone interact. energy: -0.120 local terms energy: -340.859034 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -102.018 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1132.008758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.008758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.566952 (E_RNA) where: Base-Base interactions energy: -825.934 where: short stacking energy: -324.450 Base-Backbone interact. energy: 0.366 local terms energy: -308.999133 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 2.558 (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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1131.304705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.304705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.898721 (E_RNA) where: Base-Base interactions energy: -808.588 where: short stacking energy: -331.113 Base-Backbone interact. energy: -0.605 local terms energy: -324.705620 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -69.763 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -100.061 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1103.779632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.779632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.434779 (E_RNA) where: Base-Base interactions energy: -779.985 where: short stacking energy: -317.451 Base-Backbone interact. energy: -0.361 local terms energy: -326.848328 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -101.683 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1004.696469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.696469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.459833 (E_RNA) where: Base-Base interactions energy: -732.059 where: short stacking energy: -288.379 Base-Backbone interact. energy: -1.331 local terms energy: -277.070437 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1329.018438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.018438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.480942 (E_RNA) where: Base-Base interactions energy: -947.906 where: short stacking energy: -382.129 Base-Backbone interact. energy: -3.543 local terms energy: -379.043501 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -72.230 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -117.133 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1300.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.899983 (E_RNA) where: Base-Base interactions energy: -918.957 where: short stacking energy: -384.268 Base-Backbone interact. energy: -0.059 local terms energy: -383.884086 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -116.215 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1266.151634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.151634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.359461 (E_RNA) where: Base-Base interactions energy: -892.696 where: short stacking energy: -359.048 Base-Backbone interact. energy: 0.472 local terms energy: -376.135379 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -74.065 flat angles C4'-P-C4' energy: -75.219 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -108.772 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. 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: -1245.487381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.487381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.417169 (E_RNA) where: Base-Base interactions energy: -885.734 where: short stacking energy: -358.094 Base-Backbone interact. energy: 1.450 local terms energy: -363.133121 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -106.089 Dist. restrs. and SS energy: 1.930 (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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1209.881202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.881202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.878166 (E_RNA) where: Base-Base interactions energy: -861.152 where: short stacking energy: -353.063 Base-Backbone interact. energy: -0.457 local terms energy: -350.269028 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1167.781544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.781544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.344241 (E_RNA) where: Base-Base interactions energy: -844.850 where: short stacking energy: -349.454 Base-Backbone interact. energy: -0.124 local terms energy: -324.370424 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -99.802 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1156.790114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.790114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.267499 (E_RNA) where: Base-Base interactions energy: -833.157 where: short stacking energy: -339.056 Base-Backbone interact. energy: -0.182 local terms energy: -324.927839 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -68.766 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -102.679 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1132.334023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.334023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.849788 (E_RNA) where: Base-Base interactions energy: -826.697 where: short stacking energy: -334.880 Base-Backbone interact. energy: -0.288 local terms energy: -310.151738 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -95.649 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1120.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.115302 (E_RNA) where: Base-Base interactions energy: -793.625 where: short stacking energy: -323.263 Base-Backbone interact. energy: -0.482 local terms energy: -330.007715 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -98.035 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -994.761963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.761963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.454942 (E_RNA) where: Base-Base interactions energy: -722.574 where: short stacking energy: -274.499 Base-Backbone interact. energy: -1.849 local terms energy: -274.032046 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -76.650 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1331.706502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.706502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.526756 (E_RNA) where: Base-Base interactions energy: -955.170 where: short stacking energy: -393.919 Base-Backbone interact. energy: 0.820 local terms energy: -379.211305 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -118.235 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1301.181089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.051138 (E_RNA) where: Base-Base interactions energy: -921.248 where: short stacking energy: -387.001 Base-Backbone interact. energy: -1.368 local terms energy: -381.001490 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -58.482 tors. eta vs tors. theta energy: -116.332 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1274.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.796308 (E_RNA) where: Base-Base interactions energy: -913.401 where: short stacking energy: -375.800 Base-Backbone interact. energy: -1.772 local terms energy: -360.624253 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -60.534 tors. eta vs tors. theta energy: -113.869 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1281.276220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.852734 (E_RNA) where: Base-Base interactions energy: -917.969 where: short stacking energy: -377.198 Base-Backbone interact. energy: -0.419 local terms energy: -365.465182 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -109.791 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1202.339317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.339317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.728777 (E_RNA) where: Base-Base interactions energy: -856.363 where: short stacking energy: -369.460 Base-Backbone interact. energy: -0.029 local terms energy: -348.336846 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -100.955 Dist. restrs. and SS energy: 2.389 (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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1183.689496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.689496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.434746 (E_RNA) where: Base-Base interactions energy: -839.203 where: short stacking energy: -338.021 Base-Backbone interact. energy: -1.268 local terms energy: -344.963702 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -103.658 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1170.855615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.855615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.166399 (E_RNA) where: Base-Base interactions energy: -852.645 where: short stacking energy: -345.950 Base-Backbone interact. energy: -0.982 local terms energy: -318.539293 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -71.698 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -103.406 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1124.024512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.024512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.963886 (E_RNA) where: Base-Base interactions energy: -805.277 where: short stacking energy: -339.017 Base-Backbone interact. energy: 1.660 local terms energy: -323.347496 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -106.336 Dist. restrs. and SS energy: 2.939 (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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1114.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.431966 (E_RNA) where: Base-Base interactions energy: -789.850 where: short stacking energy: -321.271 Base-Backbone interact. energy: 4.486 local terms energy: -334.155861 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -69.481 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -994.361111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.361111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.757428 (E_RNA) where: Base-Base interactions energy: -700.857 where: short stacking energy: -283.469 Base-Backbone interact. energy: 2.213 local terms energy: -302.113508 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1338.097004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.097004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.530434 (E_RNA) where: Base-Base interactions energy: -958.137 where: short stacking energy: -397.940 Base-Backbone interact. energy: -2.287 local terms energy: -380.106618 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -81.935 flat angles P-C4'-P energy: -58.604 tors. eta vs tors. theta energy: -115.144 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1288.893276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.893276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.853378 (E_RNA) where: Base-Base interactions energy: -920.696 where: short stacking energy: -370.608 Base-Backbone interact. energy: -0.315 local terms energy: -369.843061 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -111.340 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1282.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.161390 (E_RNA) where: Base-Base interactions energy: -912.469 where: short stacking energy: -372.626 Base-Backbone interact. energy: -0.453 local terms energy: -372.388502 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -114.798 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1240.677582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.677582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.845000 (E_RNA) where: Base-Base interactions energy: -889.474 where: short stacking energy: -354.283 Base-Backbone interact. energy: 1.291 local terms energy: -354.662208 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -79.835 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -106.858 Dist. restrs. and SS energy: 2.167 (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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1198.822143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.822143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.129294 (E_RNA) where: Base-Base interactions energy: -838.069 where: short stacking energy: -345.933 Base-Backbone interact. energy: -0.432 local terms energy: -363.627601 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -105.845 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1182.690532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.690532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.802705 (E_RNA) where: Base-Base interactions energy: -854.601 where: short stacking energy: -335.691 Base-Backbone interact. energy: 0.797 local terms energy: -330.998639 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: 2.112 (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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1164.086597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.086597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.002966 (E_RNA) where: Base-Base interactions energy: -830.481 where: short stacking energy: -317.332 Base-Backbone interact. energy: -0.302 local terms energy: -335.220282 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -95.308 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1115.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.210536 (E_RNA) where: Base-Base interactions energy: -783.859 where: short stacking energy: -326.936 Base-Backbone interact. energy: 1.367 local terms energy: -335.718953 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -96.951 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1097.199860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.199860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.452897 (E_RNA) where: Base-Base interactions energy: -791.455 where: short stacking energy: -300.046 Base-Backbone interact. energy: -0.993 local terms energy: -307.005082 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -71.498 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1021.498098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.498098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.944898 (E_RNA) where: Base-Base interactions energy: -722.078 where: short stacking energy: -289.516 Base-Backbone interact. energy: -0.448 local terms energy: -306.419656 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1335.080375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.080375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.454275 (E_RNA) where: Base-Base interactions energy: -956.186 where: short stacking energy: -381.179 Base-Backbone interact. energy: -0.739 local terms energy: -379.529467 where: bonds (distance) C4'-P energy: -73.152 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -58.099 tors. eta vs tors. theta energy: -108.654 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1319.882812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.882812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.062311 (E_RNA) where: Base-Base interactions energy: -938.599 where: short stacking energy: -371.685 Base-Backbone interact. energy: -0.824 local terms energy: -381.639109 where: bonds (distance) C4'-P energy: -75.506 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -58.847 tors. eta vs tors. theta energy: -109.437 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1293.420210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.420210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.350726 (E_RNA) where: Base-Base interactions energy: -920.617 where: short stacking energy: -371.821 Base-Backbone interact. energy: -2.069 local terms energy: -372.664075 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -107.169 Dist. restrs. and SS energy: 1.931 (S_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: 104 Temperature: 1.050000 Total energy: -1266.160389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.160389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.169529 (E_RNA) where: Base-Base interactions energy: -903.446 where: short stacking energy: -361.970 Base-Backbone interact. energy: -1.517 local terms energy: -363.205974 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -112.894 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1210.548280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.548280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.688300 (E_RNA) where: Base-Base interactions energy: -851.072 where: short stacking energy: -345.257 Base-Backbone interact. energy: -1.706 local terms energy: -360.291566 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -103.904 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1209.982763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.982763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.653828 (E_RNA) where: Base-Base interactions energy: -854.597 where: short stacking energy: -350.173 Base-Backbone interact. energy: -1.292 local terms energy: -355.764801 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -104.071 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1173.815506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.815506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.597305 (E_RNA) where: Base-Base interactions energy: -839.913 where: short stacking energy: -346.028 Base-Backbone interact. energy: -1.136 local terms energy: -334.548752 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -71.316 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -103.445 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1115.458687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.458687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.471249 (E_RNA) where: Base-Base interactions energy: -794.569 where: short stacking energy: -321.670 Base-Backbone interact. energy: -0.135 local terms energy: -322.767284 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 2.013 (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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1120.317717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.317717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.262829 (E_RNA) where: Base-Base interactions energy: -819.955 where: short stacking energy: -325.231 Base-Backbone interact. energy: -0.522 local terms energy: -302.785325 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1011.613849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.613849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.868709 (E_RNA) where: Base-Base interactions energy: -744.904 where: short stacking energy: -293.389 Base-Backbone interact. energy: 0.632 local terms energy: -269.596779 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -90.485 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1324.591721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.591721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.986897 (E_RNA) where: Base-Base interactions energy: -952.139 where: short stacking energy: -392.689 Base-Backbone interact. energy: 0.059 local terms energy: -373.907626 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -113.159 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1311.029815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.029815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.245582 (E_RNA) where: Base-Base interactions energy: -932.155 where: short stacking energy: -374.469 Base-Backbone interact. energy: 0.685 local terms energy: -381.776090 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -112.932 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1287.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.826113 (E_RNA) where: Base-Base interactions energy: -920.128 where: short stacking energy: -386.475 Base-Backbone interact. energy: 0.304 local terms energy: -369.003024 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -77.344 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -115.164 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1268.989465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.989465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.520705 (E_RNA) where: Base-Base interactions energy: -892.908 where: short stacking energy: -376.765 Base-Backbone interact. energy: 1.105 local terms energy: -379.717154 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -113.821 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1203.936430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.936430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.049889 (E_RNA) where: Base-Base interactions energy: -846.948 where: short stacking energy: -351.948 Base-Backbone interact. energy: -0.175 local terms energy: -359.926771 where: bonds (distance) C4'-P energy: -68.171 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -104.934 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1206.623581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.623581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.558254 (E_RNA) where: Base-Base interactions energy: -845.440 where: short stacking energy: -346.217 Base-Backbone interact. energy: -0.075 local terms energy: -363.043024 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -105.378 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1144.531447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.531447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.767201 (E_RNA) where: Base-Base interactions energy: -814.981 where: short stacking energy: -313.951 Base-Backbone interact. energy: 0.586 local terms energy: -333.019386 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -80.873 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -94.301 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1096.469784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.469784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.505057 (E_RNA) where: Base-Base interactions energy: -783.367 where: short stacking energy: -304.437 Base-Backbone interact. energy: 0.152 local terms energy: -315.289440 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -95.364 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1112.074049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.074049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.374445 (E_RNA) where: Base-Base interactions energy: -786.536 where: short stacking energy: -308.948 Base-Backbone interact. energy: -1.180 local terms energy: -327.658439 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -102.548 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1014.792935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.792935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.929811 (E_RNA) where: Base-Base interactions energy: -740.288 where: short stacking energy: -306.982 Base-Backbone interact. energy: -0.711 local terms energy: -276.931328 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -89.162 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1313.032567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.032567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.658457 (E_RNA) where: Base-Base interactions energy: -933.412 where: short stacking energy: -374.141 Base-Backbone interact. energy: -0.012 local terms energy: -381.251028 where: bonds (distance) C4'-P energy: -73.959 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -111.622 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1321.400564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.400564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.564341 (E_RNA) where: Base-Base interactions energy: -929.962 where: short stacking energy: -391.030 Base-Backbone interact. energy: -1.803 local terms energy: -392.100343 where: bonds (distance) C4'-P energy: -71.480 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -121.556 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1279.517050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.517050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.730053 (E_RNA) where: Base-Base interactions energy: -920.528 where: short stacking energy: -371.715 Base-Backbone interact. energy: -1.493 local terms energy: -359.709191 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -110.334 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1267.338957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.338957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.967019 (E_RNA) where: Base-Base interactions energy: -912.366 where: short stacking energy: -374.063 Base-Backbone interact. energy: -0.396 local terms energy: -356.205148 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -66.044 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: 1.628 (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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1214.414937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.414937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.757645 (E_RNA) where: Base-Base interactions energy: -856.403 where: short stacking energy: -355.747 Base-Backbone interact. energy: 0.562 local terms energy: -361.494829 where: bonds (distance) C4'-P energy: -65.208 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -79.833 flat angles P-C4'-P energy: -55.849 tors. eta vs tors. theta energy: -102.037 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1183.671285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.671285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.380512 (E_RNA) where: Base-Base interactions energy: -842.292 where: short stacking energy: -337.944 Base-Backbone interact. energy: -0.261 local terms energy: -346.082243 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -98.049 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1140.529269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.529269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.653761 (E_RNA) where: Base-Base interactions energy: -815.839 where: short stacking energy: -329.273 Base-Backbone interact. energy: -0.179 local terms energy: -327.636266 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -70.413 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -98.719 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1122.780577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.780577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.204236 (E_RNA) where: Base-Base interactions energy: -791.919 where: short stacking energy: -315.519 Base-Backbone interact. energy: -0.226 local terms energy: -333.059407 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -97.191 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1121.379397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.379397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.653004 (E_RNA) where: Base-Base interactions energy: -810.148 where: short stacking energy: -327.652 Base-Backbone interact. energy: -0.347 local terms energy: -313.158018 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -103.516 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1016.457284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.457284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.315806 (E_RNA) where: Base-Base interactions energy: -726.543 where: short stacking energy: -291.613 Base-Backbone interact. energy: 0.360 local terms energy: -297.133650 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -83.579 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1347.367576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.367576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.361954 (E_RNA) where: Base-Base interactions energy: -953.487 where: short stacking energy: -408.605 Base-Backbone interact. energy: -0.599 local terms energy: -395.276175 where: bonds (distance) C4'-P energy: -74.937 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -78.334 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -118.040 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1305.552893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.552893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.983233 (E_RNA) where: Base-Base interactions energy: -922.995 where: short stacking energy: -384.139 Base-Backbone interact. energy: 0.089 local terms energy: -385.077304 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -80.603 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -117.325 Dist. restrs. and SS energy: 2.430 (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: 107 Temperature: 1.000000 Total energy: -1288.386841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.386841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.059076 (E_RNA) where: Base-Base interactions energy: -917.508 where: short stacking energy: -383.773 Base-Backbone interact. energy: -1.662 local terms energy: -369.889424 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -114.366 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1255.095486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.095486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.563754 (E_RNA) where: Base-Base interactions energy: -905.877 where: short stacking energy: -370.668 Base-Backbone interact. energy: 1.024 local terms energy: -351.711143 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -75.169 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -106.794 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1225.836961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.836961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.529836 (E_RNA) where: Base-Base interactions energy: -874.661 where: short stacking energy: -368.216 Base-Backbone interact. energy: 1.274 local terms energy: -354.142300 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -107.470 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1175.791082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.791082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.956292 (E_RNA) where: Base-Base interactions energy: -828.934 where: short stacking energy: -341.869 Base-Backbone interact. energy: -0.805 local terms energy: -349.303621 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -100.691 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1151.214589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.214589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.987951 (E_RNA) where: Base-Base interactions energy: -817.185 where: short stacking energy: -328.245 Base-Backbone interact. energy: 1.788 local terms energy: -337.591056 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -69.707 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -94.530 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1098.304754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.304754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.158635 (E_RNA) where: Base-Base interactions energy: -796.334 where: short stacking energy: -309.847 Base-Backbone interact. energy: -1.211 local terms energy: -302.613352 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -89.435 Dist. restrs. and SS energy: 1.854 (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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1083.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.696297 (E_RNA) where: Base-Base interactions energy: -774.115 where: short stacking energy: -300.024 Base-Backbone interact. energy: -0.963 local terms energy: -311.715114 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -98.756 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1000.313053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.313053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.165769 (E_RNA) where: Base-Base interactions energy: -707.735 where: short stacking energy: -293.897 Base-Backbone interact. energy: 7.361 local terms energy: -306.791584 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -86.237 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1311.362813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.362813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.162149 (E_RNA) where: Base-Base interactions energy: -943.028 where: short stacking energy: -385.222 Base-Backbone interact. energy: -0.541 local terms energy: -369.593463 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -110.948 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1303.641648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.641648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.465380 (E_RNA) where: Base-Base interactions energy: -930.883 where: short stacking energy: -385.833 Base-Backbone interact. energy: -1.415 local terms energy: -373.167378 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -117.306 Dist. restrs. and SS energy: 1.824 (S_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: 108 Temperature: 1.000000 Total energy: -1287.592689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.592689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.080031 (E_RNA) where: Base-Base interactions energy: -933.046 where: short stacking energy: -382.166 Base-Backbone interact. energy: 1.273 local terms energy: -357.307113 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -111.850 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1280.909387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.909387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.708809 (E_RNA) where: Base-Base interactions energy: -916.783 where: short stacking energy: -378.030 Base-Backbone interact. energy: -1.396 local terms energy: -365.530151 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1230.887882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.984260 (E_RNA) where: Base-Base interactions energy: -879.562 where: short stacking energy: -361.322 Base-Backbone interact. energy: -1.246 local terms energy: -351.175563 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -78.442 flat angles P-C4'-P energy: -52.063 tors. eta vs tors. theta energy: -108.021 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1216.236729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.236729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.538539 (E_RNA) where: Base-Base interactions energy: -862.671 where: short stacking energy: -345.050 Base-Backbone interact. energy: -1.843 local terms energy: -354.023958 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -108.633 Dist. restrs. and SS energy: 2.302 (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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1143.179671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.179671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.633381 (E_RNA) where: Base-Base interactions energy: -824.072 where: short stacking energy: -333.473 Base-Backbone interact. energy: -2.310 local terms energy: -319.251355 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -103.197 Dist. restrs. and SS energy: 2.454 (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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1141.800575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.800575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.024227 (E_RNA) where: Base-Base interactions energy: -816.246 where: short stacking energy: -329.516 Base-Backbone interact. energy: -3.233 local terms energy: -324.545031 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -102.551 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1089.658962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.658962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.561132 (E_RNA) where: Base-Base interactions energy: -793.341 where: short stacking energy: -315.269 Base-Backbone interact. energy: -1.115 local terms energy: -298.254738 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -91.044 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1040.335884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.335884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.715489 (E_RNA) where: Base-Base interactions energy: -748.449 where: short stacking energy: -293.755 Base-Backbone interact. energy: -0.636 local terms energy: -298.629955 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -90.896 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1322.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.797262 (E_RNA) where: Base-Base interactions energy: -941.409 where: short stacking energy: -396.783 Base-Backbone interact. energy: -1.905 local terms energy: -380.483333 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -108.676 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1297.162226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.162226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.251305 (E_RNA) where: Base-Base interactions energy: -915.674 where: short stacking energy: -373.815 Base-Backbone interact. energy: -0.264 local terms energy: -382.313440 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -61.348 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: 1.089 (S_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: 109 Temperature: 1.000000 Total energy: -1283.467848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.467848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.554310 (E_RNA) where: Base-Base interactions energy: -908.895 where: short stacking energy: -372.698 Base-Backbone interact. energy: -2.524 local terms energy: -373.135745 where: bonds (distance) C4'-P energy: -72.644 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -110.610 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1252.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.392243 (E_RNA) where: Base-Base interactions energy: -891.321 where: short stacking energy: -368.143 Base-Backbone interact. energy: 0.036 local terms energy: -363.107391 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -77.547 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -103.052 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1220.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.951280 (E_RNA) where: Base-Base interactions energy: -885.968 where: short stacking energy: -357.111 Base-Backbone interact. energy: -1.353 local terms energy: -336.914216 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -67.347 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -103.095 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1185.492766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.492766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.367263 (E_RNA) where: Base-Base interactions energy: -830.676 where: short stacking energy: -330.429 Base-Backbone interact. energy: -0.845 local terms energy: -357.846111 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -104.544 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1152.006669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.006669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.556199 (E_RNA) where: Base-Base interactions energy: -817.289 where: short stacking energy: -319.777 Base-Backbone interact. energy: 0.560 local terms energy: -337.827396 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -96.818 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1132.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.309810 (E_RNA) where: Base-Base interactions energy: -817.360 where: short stacking energy: -315.002 Base-Backbone interact. energy: -1.719 local terms energy: -316.230870 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -65.526 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: 2.914 (S_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: 109 Temperature: 1.300000 Total energy: -1123.078608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.078608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.152420 (E_RNA) where: Base-Base interactions energy: -801.236 where: short stacking energy: -312.641 Base-Backbone interact. energy: -0.531 local terms energy: -324.385953 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -90.961 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1023.282174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.282174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.556517 (E_RNA) where: Base-Base interactions energy: -751.606 where: short stacking energy: -307.863 Base-Backbone interact. energy: -1.912 local terms energy: -281.038675 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -83.561 Dist. restrs. and SS energy: 11.274 (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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1322.397757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.397757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.206234 (E_RNA) where: Base-Base interactions energy: -947.960 where: short stacking energy: -380.121 Base-Backbone interact. energy: -1.188 local terms energy: -375.058514 where: bonds (distance) C4'-P energy: -64.831 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -62.135 tors. eta vs tors. theta energy: -107.720 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1303.738749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.738749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.574113 (E_RNA) where: Base-Base interactions energy: -935.194 where: short stacking energy: -364.653 Base-Backbone interact. energy: -1.141 local terms energy: -369.239081 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -59.564 tors. eta vs tors. theta energy: -109.201 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1280.031723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.031723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.696668 (E_RNA) where: Base-Base interactions energy: -922.732 where: short stacking energy: -378.450 Base-Backbone interact. energy: -0.144 local terms energy: -358.079232 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -105.367 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1247.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.824437 (E_RNA) where: Base-Base interactions energy: -882.788 where: short stacking energy: -356.786 Base-Backbone interact. energy: -0.819 local terms energy: -366.217850 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -80.097 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: 2.500 (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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1224.348600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.348600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.395582 (E_RNA) where: Base-Base interactions energy: -862.681 where: short stacking energy: -362.186 Base-Backbone interact. energy: -0.230 local terms energy: -363.484773 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -113.527 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1186.168691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.168691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.804063 (E_RNA) where: Base-Base interactions energy: -855.510 where: short stacking energy: -350.307 Base-Backbone interact. energy: -0.169 local terms energy: -333.706634 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -103.822 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1160.634515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.634515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.937727 (E_RNA) where: Base-Base interactions energy: -856.400 where: short stacking energy: -329.128 Base-Backbone interact. energy: -1.600 local terms energy: -304.556625 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -98.743 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1148.670196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.670196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.402843 (E_RNA) where: Base-Base interactions energy: -830.677 where: short stacking energy: -334.426 Base-Backbone interact. energy: -0.742 local terms energy: -318.983888 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -101.499 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1038.581274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.581274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.583153 (E_RNA) where: Base-Base interactions energy: -755.012 where: short stacking energy: -316.703 Base-Backbone interact. energy: -1.302 local terms energy: -286.269668 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: 4.002 (S_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: 110 Temperature: 1.350000 Total energy: -1088.736994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.736994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.791441 (E_RNA) where: Base-Base interactions energy: -775.139 where: short stacking energy: -315.691 Base-Backbone interact. energy: 0.636 local terms energy: -316.288314 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -69.619 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -90.114 Dist. restrs. and SS energy: 2.054 (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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1330.069354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.069354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.755457 (E_RNA) where: Base-Base interactions energy: -946.856 where: short stacking energy: -405.425 Base-Backbone interact. energy: -0.453 local terms energy: -384.446081 where: bonds (distance) C4'-P energy: -67.840 bonds (distance) P-C4' energy: -66.764 flat angles C4'-P-C4' energy: -80.812 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -111.005 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1309.515859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.515859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.242471 (E_RNA) where: Base-Base interactions energy: -939.864 where: short stacking energy: -395.326 Base-Backbone interact. energy: 0.144 local terms energy: -370.522623 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -78.829 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -118.362 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1291.947831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.536490 (E_RNA) where: Base-Base interactions energy: -925.599 where: short stacking energy: -382.874 Base-Backbone interact. energy: 0.863 local terms energy: -367.800152 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -115.307 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1250.864383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.864383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.349153 (E_RNA) where: Base-Base interactions energy: -894.196 where: short stacking energy: -354.702 Base-Backbone interact. energy: -0.844 local terms energy: -357.309181 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -103.609 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1211.397046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.397046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.696666 (E_RNA) where: Base-Base interactions energy: -852.282 where: short stacking energy: -354.398 Base-Backbone interact. energy: -0.821 local terms energy: -360.593675 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -83.390 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -114.398 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1205.239292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.239292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.141564 (E_RNA) where: Base-Base interactions energy: -873.483 where: short stacking energy: -363.241 Base-Backbone interact. energy: -0.095 local terms energy: -333.564262 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -107.102 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1167.931385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.931385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.546394 (E_RNA) where: Base-Base interactions energy: -831.716 where: short stacking energy: -332.093 Base-Backbone interact. energy: -1.480 local terms energy: -337.349870 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -90.982 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1136.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.699051 (E_RNA) where: Base-Base interactions energy: -812.727 where: short stacking energy: -314.717 Base-Backbone interact. energy: -1.258 local terms energy: -324.713703 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -96.469 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1032.714447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.714447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.962233 (E_RNA) where: Base-Base interactions energy: -746.606 where: short stacking energy: -296.392 Base-Backbone interact. energy: -0.541 local terms energy: -291.814757 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 6.248 (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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1071.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.073492 (E_RNA) where: Base-Base interactions energy: -768.994 where: short stacking energy: -300.709 Base-Backbone interact. energy: 1.914 local terms energy: -306.993894 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -74.219 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -89.183 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1310.347181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.347181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.085939 (E_RNA) where: Base-Base interactions energy: -930.609 where: short stacking energy: -383.846 Base-Backbone interact. energy: 0.373 local terms energy: -381.850463 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -72.369 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -115.177 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1307.528500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.528500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.045893 (E_RNA) where: Base-Base interactions energy: -939.658 where: short stacking energy: -380.461 Base-Backbone interact. energy: -1.838 local terms energy: -367.550371 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1282.639077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.639077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.028211 (E_RNA) where: Base-Base interactions energy: -909.440 where: short stacking energy: -375.887 Base-Backbone interact. energy: -1.010 local terms energy: -372.577567 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -77.555 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -115.937 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1261.641955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.641955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.776629 (E_RNA) where: Base-Base interactions energy: -902.348 where: short stacking energy: -360.522 Base-Backbone interact. energy: -0.278 local terms energy: -361.583526 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -114.281 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1232.567530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.567530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.909945 (E_RNA) where: Base-Base interactions energy: -879.847 where: short stacking energy: -366.172 Base-Backbone interact. energy: -0.108 local terms energy: -353.954408 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -74.623 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -106.057 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1188.581444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.581444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.328163 (E_RNA) where: Base-Base interactions energy: -835.767 where: short stacking energy: -346.920 Base-Backbone interact. energy: -0.453 local terms energy: -355.107969 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -114.615 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1149.031254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.031254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.194617 (E_RNA) where: Base-Base interactions energy: -825.494 where: short stacking energy: -325.900 Base-Backbone interact. energy: -1.154 local terms energy: -324.546502 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -100.394 Dist. restrs. and SS energy: 2.163 (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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1118.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.493535 (E_RNA) where: Base-Base interactions energy: -797.485 where: short stacking energy: -327.472 Base-Backbone interact. energy: 1.629 local terms energy: -325.223132 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -94.519 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1101.424837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.424837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.449760 (E_RNA) where: Base-Base interactions energy: -789.804 where: short stacking energy: -315.617 Base-Backbone interact. energy: 1.165 local terms energy: -314.810630 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -96.481 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1000.356454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.356454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.509769 (E_RNA) where: Base-Base interactions energy: -708.976 where: short stacking energy: -286.481 Base-Backbone interact. energy: 1.456 local terms energy: -295.988994 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1327.417558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.417558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.812509 (E_RNA) where: Base-Base interactions energy: -941.389 where: short stacking energy: -377.675 Base-Backbone interact. energy: -0.497 local terms energy: -386.926673 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -81.837 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -110.688 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1313.020532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.020532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.417121 (E_RNA) where: Base-Base interactions energy: -937.824 where: short stacking energy: -370.370 Base-Backbone interact. energy: 1.144 local terms energy: -377.737469 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -64.565 tors. eta vs tors. theta energy: -108.113 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1286.808277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.808277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.779484 (E_RNA) where: Base-Base interactions energy: -912.617 where: short stacking energy: -365.814 Base-Backbone interact. energy: -0.406 local terms energy: -374.756628 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -112.919 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1272.388575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.388575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.743422 (E_RNA) where: Base-Base interactions energy: -906.286 where: short stacking energy: -372.107 Base-Backbone interact. energy: -1.793 local terms energy: -366.664422 where: bonds (distance) C4'-P energy: -64.934 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -111.221 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1203.451948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.451948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.685381 (E_RNA) where: Base-Base interactions energy: -854.864 where: short stacking energy: -357.828 Base-Backbone interact. energy: -0.887 local terms energy: -348.934276 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -72.461 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -106.196 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1188.697538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.697538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.703518 (E_RNA) where: Base-Base interactions energy: -859.148 where: short stacking energy: -341.725 Base-Backbone interact. energy: -2.063 local terms energy: -329.492363 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -109.157 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1153.973953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.973953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.692600 (E_RNA) where: Base-Base interactions energy: -827.742 where: short stacking energy: -331.138 Base-Backbone interact. energy: -0.187 local terms energy: -328.764162 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -104.199 Dist. restrs. and SS energy: 2.719 (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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1113.871882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.871882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.867114 (E_RNA) where: Base-Base interactions energy: -799.350 where: short stacking energy: -323.594 Base-Backbone interact. energy: -0.254 local terms energy: -316.262611 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -64.878 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -95.937 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1109.121012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.121012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.298782 (E_RNA) where: Base-Base interactions energy: -802.082 where: short stacking energy: -331.259 Base-Backbone interact. energy: -1.035 local terms energy: -308.181267 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -98.436 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -981.995086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.995086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.917436 (E_RNA) where: Base-Base interactions energy: -715.190 where: short stacking energy: -271.902 Base-Backbone interact. energy: -2.148 local terms energy: -270.579504 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: 5.922 (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: 114 Temperature: 0.900000 Total energy: -1328.893952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.893952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.547966 (E_RNA) where: Base-Base interactions energy: -934.712 where: short stacking energy: -381.476 Base-Backbone interact. energy: -1.424 local terms energy: -394.412095 where: bonds (distance) C4'-P energy: -67.111 bonds (distance) P-C4' energy: -72.739 flat angles C4'-P-C4' energy: -82.406 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -112.360 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1322.827796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.827796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.242194 (E_RNA) where: Base-Base interactions energy: -940.653 where: short stacking energy: -380.001 Base-Backbone interact. energy: -2.376 local terms energy: -381.213093 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -112.882 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1280.722777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.722777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.076645 (E_RNA) where: Base-Base interactions energy: -906.798 where: short stacking energy: -358.898 Base-Backbone interact. energy: 0.257 local terms energy: -376.535911 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -56.577 tors. eta vs tors. theta energy: -110.230 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1258.598650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.598650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.123629 (E_RNA) where: Base-Base interactions energy: -891.573 where: short stacking energy: -361.185 Base-Backbone interact. energy: -1.460 local terms energy: -366.091206 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -79.238 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -111.694 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1183.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.855985 (E_RNA) where: Base-Base interactions energy: -836.147 where: short stacking energy: -343.025 Base-Backbone interact. energy: -0.153 local terms energy: -350.556121 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -101.614 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1194.228917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.228917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.495260 (E_RNA) where: Base-Base interactions energy: -872.550 where: short stacking energy: -335.235 Base-Backbone interact. energy: 0.334 local terms energy: -324.279482 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -99.509 Dist. restrs. and SS energy: 2.266 (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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1182.858805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.858805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.861158 (E_RNA) where: Base-Base interactions energy: -847.838 where: short stacking energy: -340.022 Base-Backbone interact. energy: 0.275 local terms energy: -337.298691 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -66.011 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -106.020 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1109.106819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.106819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.034344 (E_RNA) where: Base-Base interactions energy: -788.573 where: short stacking energy: -320.076 Base-Backbone interact. energy: 0.335 local terms energy: -323.795655 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -96.478 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1089.686711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.010322 (E_RNA) where: Base-Base interactions energy: -785.069 where: short stacking energy: -314.068 Base-Backbone interact. energy: 0.479 local terms energy: -309.420458 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1002.523461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.523461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.651902 (E_RNA) where: Base-Base interactions energy: -740.129 where: short stacking energy: -288.247 Base-Backbone interact. energy: -0.678 local terms energy: -266.844608 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 5.128 (S_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: 115 Temperature: 0.900000 Total energy: -1330.081333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.081333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.563997 (E_RNA) where: Base-Base interactions energy: -954.939 where: short stacking energy: -408.463 Base-Backbone interact. energy: -0.472 local terms energy: -377.152988 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -80.307 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1324.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.146973 (E_RNA) where: Base-Base interactions energy: -947.568 where: short stacking energy: -371.423 Base-Backbone interact. energy: -0.666 local terms energy: -378.913317 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -57.023 tors. eta vs tors. theta energy: -108.514 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1292.056102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.056102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.730093 (E_RNA) where: Base-Base interactions energy: -910.000 where: short stacking energy: -371.635 Base-Backbone interact. energy: -0.237 local terms energy: -384.492329 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -77.155 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -55.599 tors. eta vs tors. theta energy: -110.477 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1209.373747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.373747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.968469 (E_RNA) where: Base-Base interactions energy: -875.384 where: short stacking energy: -361.665 Base-Backbone interact. energy: -0.391 local terms energy: -336.194186 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -106.493 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1234.512564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.512564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.863245 (E_RNA) where: Base-Base interactions energy: -884.724 where: short stacking energy: -363.376 Base-Backbone interact. energy: -0.607 local terms energy: -349.531939 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -100.901 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1178.945256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.945256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.954059 (E_RNA) where: Base-Base interactions energy: -843.922 where: short stacking energy: -341.144 Base-Backbone interact. energy: 1.168 local terms energy: -338.200071 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1155.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.221757 (E_RNA) where: Base-Base interactions energy: -830.701 where: short stacking energy: -332.381 Base-Backbone interact. energy: -0.279 local terms energy: -325.241548 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1122.444601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.444601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.164617 (E_RNA) where: Base-Base interactions energy: -807.539 where: short stacking energy: -318.657 Base-Backbone interact. energy: -1.055 local terms energy: -316.570849 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1094.285351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.801210 (E_RNA) where: Base-Base interactions energy: -785.857 where: short stacking energy: -317.366 Base-Backbone interact. energy: -1.630 local terms energy: -311.420821 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -69.353 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -89.584 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -973.537488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.537488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.028923 (E_RNA) where: Base-Base interactions energy: -683.732 where: short stacking energy: -257.836 Base-Backbone interact. energy: -1.114 local terms energy: -299.183250 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: 10.491 (S_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: 116 Temperature: 0.900000 Total energy: -1304.787135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.787135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.132280 (E_RNA) where: Base-Base interactions energy: -934.895 where: short stacking energy: -391.381 Base-Backbone interact. energy: -0.136 local terms energy: -372.352216 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -116.309 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1329.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.178711 (E_RNA) where: Base-Base interactions energy: -958.304 where: short stacking energy: -389.937 Base-Backbone interact. energy: -0.642 local terms energy: -372.232144 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -83.960 flat angles P-C4'-P energy: -53.446 tors. eta vs tors. theta energy: -112.807 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1315.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.421032 (E_RNA) where: Base-Base interactions energy: -933.676 where: short stacking energy: -388.085 Base-Backbone interact. energy: -1.025 local terms energy: -383.720650 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -56.463 tors. eta vs tors. theta energy: -115.807 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1227.914555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.914555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.879575 (E_RNA) where: Base-Base interactions energy: -874.783 where: short stacking energy: -358.038 Base-Backbone interact. energy: -0.676 local terms energy: -354.420539 where: bonds (distance) C4'-P energy: -60.373 bonds (distance) P-C4' energy: -72.742 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -109.099 Dist. restrs. and SS energy: 1.965 (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: 116 Temperature: 1.100000 Total energy: -1239.266574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.266574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.602393 (E_RNA) where: Base-Base interactions energy: -891.761 where: short stacking energy: -382.810 Base-Backbone interact. energy: -2.009 local terms energy: -347.832544 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -85.522 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1206.425388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.425388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.223664 (E_RNA) where: Base-Base interactions energy: -858.263 where: short stacking energy: -354.675 Base-Backbone interact. energy: -1.240 local terms energy: -347.720890 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -109.560 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1131.632112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.632112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.060647 (E_RNA) where: Base-Base interactions energy: -816.205 where: short stacking energy: -311.256 Base-Backbone interact. energy: -1.041 local terms energy: -316.813957 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -92.655 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1139.636922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.600773 (E_RNA) where: Base-Base interactions energy: -817.304 where: short stacking energy: -326.735 Base-Backbone interact. energy: -0.168 local terms energy: -324.128997 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -97.807 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1087.988945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.988945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.816153 (E_RNA) where: Base-Base interactions energy: -760.037 where: short stacking energy: -316.236 Base-Backbone interact. energy: -0.487 local terms energy: -330.292240 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -88.715 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1018.193263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.193263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.729168 (E_RNA) where: Base-Base interactions energy: -729.850 where: short stacking energy: -278.099 Base-Backbone interact. energy: -2.187 local terms energy: -291.692425 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: 5.536 (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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1310.487646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.487646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.018906 (E_RNA) where: Base-Base interactions energy: -932.802 where: short stacking energy: -382.189 Base-Backbone interact. energy: -1.474 local terms energy: -377.742874 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -116.523 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1313.024966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.024966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.633371 (E_RNA) where: Base-Base interactions energy: -941.107 where: short stacking energy: -369.136 Base-Backbone interact. energy: 1.100 local terms energy: -374.626244 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -107.730 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1275.971289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.971289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.873031 (E_RNA) where: Base-Base interactions energy: -904.435 where: short stacking energy: -369.875 Base-Backbone interact. energy: -0.614 local terms energy: -372.824446 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -110.864 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1233.468798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.468798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.595729 (E_RNA) where: Base-Base interactions energy: -887.337 where: short stacking energy: -378.798 Base-Backbone interact. energy: -0.439 local terms energy: -347.819719 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. 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: -1226.100119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.100119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.122264 (E_RNA) where: Base-Base interactions energy: -871.959 where: short stacking energy: -352.176 Base-Backbone interact. energy: -0.242 local terms energy: -355.921514 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -105.084 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. 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: -1210.564548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.564548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.431905 (E_RNA) where: Base-Base interactions energy: -889.581 where: short stacking energy: -360.222 Base-Backbone interact. energy: -0.262 local terms energy: -321.588949 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -102.823 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1134.864844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.730869 (E_RNA) where: Base-Base interactions energy: -828.469 where: short stacking energy: -327.361 Base-Backbone interact. energy: 0.634 local terms energy: -308.896070 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -97.802 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1139.669149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.669149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.005134 (E_RNA) where: Base-Base interactions energy: -822.967 where: short stacking energy: -331.130 Base-Backbone interact. energy: -0.307 local terms energy: -318.731101 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -103.513 Dist. restrs. and SS energy: 2.336 (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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1094.013871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.863239 (E_RNA) where: Base-Base interactions energy: -769.333 where: short stacking energy: -317.785 Base-Backbone interact. energy: 0.352 local terms energy: -328.882065 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -77.762 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -101.814 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1018.742574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.742574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.174534 (E_RNA) where: Base-Base interactions energy: -742.105 where: short stacking energy: -291.394 Base-Backbone interact. energy: -2.393 local terms energy: -277.676258 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1323.707848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.707848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.281806 (E_RNA) where: Base-Base interactions energy: -929.479 where: short stacking energy: -380.869 Base-Backbone interact. energy: 0.148 local terms energy: -395.950656 where: bonds (distance) C4'-P energy: -72.526 bonds (distance) P-C4' energy: -72.580 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -58.816 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1298.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.233590 (E_RNA) where: Base-Base interactions energy: -921.731 where: short stacking energy: -380.122 Base-Backbone interact. energy: -1.626 local terms energy: -377.876302 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -77.927 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -119.397 Dist. restrs. and SS energy: 2.897 (S_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: 118 Temperature: 1.000000 Total energy: -1276.996656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.996656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.738801 (E_RNA) where: Base-Base interactions energy: -921.371 where: short stacking energy: -376.971 Base-Backbone interact. energy: -1.548 local terms energy: -355.820240 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -76.041 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -112.674 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1272.060772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.060772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.903689 (E_RNA) where: Base-Base interactions energy: -921.798 where: short stacking energy: -384.317 Base-Backbone interact. energy: -1.020 local terms energy: -352.086208 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -106.445 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: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1246.435977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.435977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.475386 (E_RNA) where: Base-Base interactions energy: -896.821 where: short stacking energy: -363.528 Base-Backbone interact. energy: -0.164 local terms energy: -350.490030 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -108.813 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1184.767403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.767403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.116740 (E_RNA) where: Base-Base interactions energy: -831.299 where: short stacking energy: -337.174 Base-Backbone interact. energy: -1.059 local terms energy: -353.758609 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -80.760 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -99.884 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1148.603016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.603016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.842807 (E_RNA) where: Base-Base interactions energy: -814.521 where: short stacking energy: -340.376 Base-Backbone interact. energy: -0.475 local terms energy: -336.846891 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -106.624 Dist. restrs. and SS energy: 3.240 (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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1138.924237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.924237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.513405 (E_RNA) where: Base-Base interactions energy: -845.351 where: short stacking energy: -331.172 Base-Backbone interact. energy: 0.554 local terms energy: -295.716225 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -96.689 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1096.030054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.030054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.160468 (E_RNA) where: Base-Base interactions energy: -780.689 where: short stacking energy: -321.585 Base-Backbone interact. energy: -0.267 local terms energy: -319.204645 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -94.156 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1034.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.274674 (E_RNA) where: Base-Base interactions energy: -759.499 where: short stacking energy: -296.361 Base-Backbone interact. energy: 4.767 local terms energy: -284.542345 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1331.242950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.242950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.122068 (E_RNA) where: Base-Base interactions energy: -951.088 where: short stacking energy: -390.753 Base-Backbone interact. energy: -2.015 local terms energy: -380.019222 where: bonds (distance) C4'-P energy: -74.527 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -111.757 Dist. restrs. and SS energy: 1.879 (S_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: 119 Temperature: 0.950000 Total energy: -1300.789195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.789195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.638765 (E_RNA) where: Base-Base interactions energy: -912.338 where: short stacking energy: -366.273 Base-Backbone interact. energy: 0.164 local terms energy: -390.556179 where: bonds (distance) C4'-P energy: -66.225 bonds (distance) P-C4' energy: -79.989 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -114.455 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1275.009113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.009113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.351097 (E_RNA) where: Base-Base interactions energy: -909.674 where: short stacking energy: -382.281 Base-Backbone interact. energy: 0.292 local terms energy: -367.385395 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -110.799 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1283.679799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.679799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.080943 (E_RNA) where: Base-Base interactions energy: -921.769 where: short stacking energy: -366.728 Base-Backbone interact. energy: -0.237 local terms energy: -364.074334 where: bonds (distance) C4'-P energy: -66.452 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -78.879 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -112.236 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: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1240.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.361869 (E_RNA) where: Base-Base interactions energy: -887.404 where: short stacking energy: -360.190 Base-Backbone interact. energy: 0.487 local terms energy: -354.445266 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -106.810 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1184.043001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.043001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.255450 (E_RNA) where: Base-Base interactions energy: -836.664 where: short stacking energy: -344.342 Base-Backbone interact. energy: -1.113 local terms energy: -348.479311 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -110.269 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1160.584769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.584769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.625241 (E_RNA) where: Base-Base interactions energy: -837.854 where: short stacking energy: -326.767 Base-Backbone interact. energy: -0.048 local terms energy: -324.723306 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -105.420 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1110.516197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.516197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.732799 (E_RNA) where: Base-Base interactions energy: -800.596 where: short stacking energy: -326.002 Base-Backbone interact. energy: -1.257 local terms energy: -310.880544 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 2.217 (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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1112.080450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.080450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.582652 (E_RNA) where: Base-Base interactions energy: -802.566 where: short stacking energy: -328.971 Base-Backbone interact. energy: -0.739 local terms energy: -312.278058 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -101.998 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1014.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.955267 (E_RNA) where: Base-Base interactions energy: -723.433 where: short stacking energy: -288.467 Base-Backbone interact. energy: 0.082 local terms energy: -292.604446 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -83.236 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1311.486880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.486880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.398307 (E_RNA) where: Base-Base interactions energy: -919.524 where: short stacking energy: -386.288 Base-Backbone interact. energy: 0.683 local terms energy: -394.557362 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -118.430 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1306.318690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.318690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.169376 (E_RNA) where: Base-Base interactions energy: -928.947 where: short stacking energy: -383.435 Base-Backbone interact. energy: -1.346 local terms energy: -377.876181 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -81.512 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -116.162 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) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1253.448625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.448625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.429197 (E_RNA) where: Base-Base interactions energy: -888.217 where: short stacking energy: -356.800 Base-Backbone interact. energy: 1.255 local terms energy: -368.466455 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -69.428 flat angles C4'-P-C4' energy: -75.562 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -104.762 Dist. restrs. and SS energy: 1.981 (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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1282.706342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.706342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.052706 (E_RNA) where: Base-Base interactions energy: -926.467 where: short stacking energy: -391.463 Base-Backbone interact. energy: 0.192 local terms energy: -361.409557 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -114.493 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1232.944036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.944036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.583901 (E_RNA) where: Base-Base interactions energy: -879.844 where: short stacking energy: -357.609 Base-Backbone interact. energy: -0.911 local terms energy: -352.829407 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -106.208 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1193.789614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.789614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.285032 (E_RNA) where: Base-Base interactions energy: -830.035 where: short stacking energy: -332.061 Base-Backbone interact. energy: -0.426 local terms energy: -366.300346 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -76.590 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -104.268 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1130.665931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.665931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.405356 (E_RNA) where: Base-Base interactions energy: -812.118 where: short stacking energy: -340.647 Base-Backbone interact. energy: -1.101 local terms energy: -318.186034 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -102.404 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1094.960259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.960259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.500643 (E_RNA) where: Base-Base interactions energy: -789.613 where: short stacking energy: -322.488 Base-Backbone interact. energy: -1.514 local terms energy: -307.373407 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -96.289 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1089.213830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.213830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.641890 (E_RNA) where: Base-Base interactions energy: -797.486 where: short stacking energy: -314.839 Base-Backbone interact. energy: -0.654 local terms energy: -294.502657 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -95.164 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1026.992141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.992141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.196467 (E_RNA) where: Base-Base interactions energy: -740.145 where: short stacking energy: -286.312 Base-Backbone interact. energy: 4.901 local terms energy: -294.952156 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 3.204 (S_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: 121 Temperature: 0.900000 Total energy: -1324.776635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.776635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.376008 (E_RNA) where: Base-Base interactions energy: -926.554 where: short stacking energy: -373.033 Base-Backbone interact. energy: -1.162 local terms energy: -399.660600 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -73.915 flat angles C4'-P-C4' energy: -82.410 flat angles P-C4'-P energy: -61.294 tors. eta vs tors. theta energy: -115.168 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1305.653783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.653783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.406497 (E_RNA) where: Base-Base interactions energy: -932.846 where: short stacking energy: -378.753 Base-Backbone interact. energy: -0.975 local terms energy: -373.585441 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -82.824 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -110.196 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1259.623312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.623312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.121853 (E_RNA) where: Base-Base interactions energy: -900.361 where: short stacking energy: -371.272 Base-Backbone interact. energy: -0.337 local terms energy: -360.424628 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -112.581 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1294.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.183423 (E_RNA) where: Base-Base interactions energy: -913.299 where: short stacking energy: -361.528 Base-Backbone interact. energy: -1.801 local terms energy: -381.084056 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -79.852 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -112.608 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1229.693133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.693133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.873577 (E_RNA) where: Base-Base interactions energy: -887.727 where: short stacking energy: -355.275 Base-Backbone interact. energy: -0.068 local terms energy: -345.078599 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -106.361 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1176.695744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.695744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.439941 (E_RNA) where: Base-Base interactions energy: -839.793 where: short stacking energy: -345.738 Base-Backbone interact. energy: -0.653 local terms energy: -337.993927 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -103.812 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1150.512233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.512233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.986940 (E_RNA) where: Base-Base interactions energy: -827.043 where: short stacking energy: -331.988 Base-Backbone interact. energy: 0.724 local terms energy: -327.668012 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -99.225 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1110.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.102377 (E_RNA) where: Base-Base interactions energy: -793.710 where: short stacking energy: -318.371 Base-Backbone interact. energy: -0.768 local terms energy: -318.639921 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -92.119 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1086.345075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.345075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.462606 (E_RNA) where: Base-Base interactions energy: -786.239 where: short stacking energy: -332.953 Base-Backbone interact. energy: -0.256 local terms energy: -303.967644 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -96.060 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1010.314886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.314886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.907615 (E_RNA) where: Base-Base interactions energy: -729.201 where: short stacking energy: -285.442 Base-Backbone interact. energy: 2.856 local terms energy: -286.562962 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1333.556020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.556020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.978784 (E_RNA) where: Base-Base interactions energy: -936.115 where: short stacking energy: -380.171 Base-Backbone interact. energy: -1.485 local terms energy: -397.378999 where: bonds (distance) C4'-P energy: -76.139 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -119.279 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1315.274749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.274749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.456413 (E_RNA) where: Base-Base interactions energy: -924.380 where: short stacking energy: -375.116 Base-Backbone interact. energy: 0.512 local terms energy: -392.588837 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -64.916 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -112.188 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1292.609754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.609754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.010212 (E_RNA) where: Base-Base interactions energy: -920.930 where: short stacking energy: -395.150 Base-Backbone interact. energy: 0.175 local terms energy: -374.255142 where: bonds (distance) C4'-P energy: -61.317 bonds (distance) P-C4' energy: -75.645 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -119.105 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1229.383521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.383521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.822027 (E_RNA) where: Base-Base interactions energy: -876.698 where: short stacking energy: -356.990 Base-Backbone interact. energy: -0.530 local terms energy: -353.594194 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -78.222 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -105.162 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1216.871973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.871973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.249339 (E_RNA) where: Base-Base interactions energy: -882.740 where: short stacking energy: -356.162 Base-Backbone interact. energy: -0.237 local terms energy: -336.271657 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: 2.377 (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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1177.765650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.765650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.990706 (E_RNA) where: Base-Base interactions energy: -833.492 where: short stacking energy: -335.664 Base-Backbone interact. energy: -0.148 local terms energy: -345.351276 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -103.085 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1179.431156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.431156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.766980 (E_RNA) where: Base-Base interactions energy: -859.111 where: short stacking energy: -335.010 Base-Backbone interact. energy: -0.686 local terms energy: -320.970692 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -49.680 tors. eta vs tors. theta energy: -102.228 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1100.341382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.341382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.968924 (E_RNA) where: Base-Base interactions energy: -788.124 where: short stacking energy: -300.663 Base-Backbone interact. energy: 0.303 local terms energy: -315.147916 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -92.651 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1094.475321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.475321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.464285 (E_RNA) where: Base-Base interactions energy: -797.668 where: short stacking energy: -313.745 Base-Backbone interact. energy: -0.438 local terms energy: -299.358139 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -93.027 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1012.969330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.969330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.509583 (E_RNA) where: Base-Base interactions energy: -733.899 where: short stacking energy: -286.711 Base-Backbone interact. energy: -2.127 local terms energy: -283.483333 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -83.249 Dist. restrs. and SS energy: 6.540 (S_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: 123 Temperature: 0.900000 Total energy: -1317.460250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.460250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.526157 (E_RNA) where: Base-Base interactions energy: -948.956 where: short stacking energy: -382.410 Base-Backbone interact. energy: -1.127 local terms energy: -369.443145 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -76.085 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -108.312 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1324.263500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.263500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.601140 (E_RNA) where: Base-Base interactions energy: -951.127 where: short stacking energy: -376.519 Base-Backbone interact. energy: -1.436 local terms energy: -374.038793 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -76.041 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -107.992 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1313.225282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.225282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.906536 (E_RNA) where: Base-Base interactions energy: -944.893 where: short stacking energy: -391.036 Base-Backbone interact. energy: -0.380 local terms energy: -370.634120 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -111.736 Dist. restrs. and SS energy: 2.681 (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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1253.013633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.495382 (E_RNA) where: Base-Base interactions energy: -892.106 where: short stacking energy: -345.300 Base-Backbone interact. energy: -1.191 local terms energy: -362.198785 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -111.796 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1208.576270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.576270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.843409 (E_RNA) where: Base-Base interactions energy: -866.711 where: short stacking energy: -349.043 Base-Backbone interact. energy: 1.154 local terms energy: -345.286157 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -100.377 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1222.033722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.033722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.882627 (E_RNA) where: Base-Base interactions energy: -871.870 where: short stacking energy: -355.060 Base-Backbone interact. energy: -0.597 local terms energy: -351.415302 where: bonds (distance) C4'-P energy: -70.183 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -79.816 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -103.970 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1174.965959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.965959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.233127 (E_RNA) where: Base-Base interactions energy: -845.433 where: short stacking energy: -334.674 Base-Backbone interact. energy: -1.739 local terms energy: -330.522404 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -72.181 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -102.079 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1153.687532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.687532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.079369 (E_RNA) where: Base-Base interactions energy: -829.090 where: short stacking energy: -332.959 Base-Backbone interact. energy: -0.500 local terms energy: -326.489800 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -92.939 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1084.218276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.218276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.889959 (E_RNA) where: Base-Base interactions energy: -762.182 where: short stacking energy: -317.002 Base-Backbone interact. energy: 0.385 local terms energy: -324.092693 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -96.620 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -992.441166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.441166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.851778 (E_RNA) where: Base-Base interactions energy: -718.005 where: short stacking energy: -272.936 Base-Backbone interact. energy: 2.072 local terms energy: -278.918849 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -76.110 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1338.550831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.550831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.406249 (E_RNA) where: Base-Base interactions energy: -960.174 where: short stacking energy: -394.644 Base-Backbone interact. energy: -0.430 local terms energy: -380.802577 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -78.879 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -109.835 Dist. restrs. and SS energy: 2.855 (S_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: 124 Temperature: 0.950000 Total energy: -1317.930905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.930905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.353904 (E_RNA) where: Base-Base interactions energy: -957.985 where: short stacking energy: -380.872 Base-Backbone interact. energy: -1.788 local terms energy: -359.580932 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -112.641 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1328.802517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.802517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.001834 (E_RNA) where: Base-Base interactions energy: -954.766 where: short stacking energy: -399.672 Base-Backbone interact. energy: -2.134 local terms energy: -374.352989 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -85.999 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1258.281993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.281993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.860229 (E_RNA) where: Base-Base interactions energy: -900.967 where: short stacking energy: -363.206 Base-Backbone interact. energy: -0.435 local terms energy: -358.458875 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -69.907 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -111.658 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1200.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.984276 (E_RNA) where: Base-Base interactions energy: -847.441 where: short stacking energy: -331.911 Base-Backbone interact. energy: -1.436 local terms energy: -352.107328 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -102.634 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1204.004774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.004774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.339865 (E_RNA) where: Base-Base interactions energy: -856.355 where: short stacking energy: -344.256 Base-Backbone interact. energy: -0.879 local terms energy: -349.105998 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -107.387 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1170.028807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.028807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.589106 (E_RNA) where: Base-Base interactions energy: -840.793 where: short stacking energy: -348.934 Base-Backbone interact. energy: -0.285 local terms energy: -330.511844 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -106.550 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1122.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.998951 (E_RNA) where: Base-Base interactions energy: -797.757 where: short stacking energy: -331.118 Base-Backbone interact. energy: 0.691 local terms energy: -327.933199 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -89.680 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1087.943225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.943225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.773378 (E_RNA) where: Base-Base interactions energy: -778.147 where: short stacking energy: -310.340 Base-Backbone interact. energy: -0.328 local terms energy: -312.298311 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -91.414 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1037.089335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.539692 (E_RNA) where: Base-Base interactions energy: -769.746 where: short stacking energy: -288.960 Base-Backbone interact. energy: 0.930 local terms energy: -271.724003 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -79.566 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1342.834673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.834673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.044192 (E_RNA) where: Base-Base interactions energy: -953.336 where: short stacking energy: -378.041 Base-Backbone interact. energy: -1.592 local terms energy: -390.115669 where: bonds (distance) C4'-P energy: -68.757 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -117.998 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1317.150317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.150317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.931836 (E_RNA) where: Base-Base interactions energy: -937.018 where: short stacking energy: -366.871 Base-Backbone interact. energy: -0.926 local terms energy: -380.987585 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -76.403 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -111.799 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1292.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.667117 (E_RNA) where: Base-Base interactions energy: -923.186 where: short stacking energy: -373.844 Base-Backbone interact. energy: -1.776 local terms energy: -370.451191 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -59.072 tors. eta vs tors. theta energy: -110.916 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1227.973622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.973622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.821848 (E_RNA) where: Base-Base interactions energy: -854.551 where: short stacking energy: -344.402 Base-Backbone interact. energy: 1.977 local terms energy: -378.248092 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -78.945 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -111.061 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1229.944870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.944870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.132418 (E_RNA) where: Base-Base interactions energy: -877.194 where: short stacking energy: -338.304 Base-Backbone interact. energy: -2.250 local terms energy: -352.688541 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -67.898 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -109.594 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1178.923813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.923813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.332768 (E_RNA) where: Base-Base interactions energy: -859.234 where: short stacking energy: -353.107 Base-Backbone interact. energy: -0.298 local terms energy: -321.801000 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -105.703 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1167.499934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.499934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.234553 (E_RNA) where: Base-Base interactions energy: -841.332 where: short stacking energy: -334.088 Base-Backbone interact. energy: -2.016 local terms energy: -328.809531 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -104.268 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1108.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.560464 (E_RNA) where: Base-Base interactions energy: -797.639 where: short stacking energy: -308.529 Base-Backbone interact. energy: 0.205 local terms energy: -312.126762 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1113.350211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.350211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.711303 (E_RNA) where: Base-Base interactions energy: -802.161 where: short stacking energy: -320.539 Base-Backbone interact. energy: -0.747 local terms energy: -312.802478 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -100.271 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1018.328302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.539842 (E_RNA) where: Base-Base interactions energy: -728.278 where: short stacking energy: -286.956 Base-Backbone interact. energy: -4.283 local terms energy: -288.978578 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -84.210 Dist. restrs. and SS energy: 3.212 (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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1337.774115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.774115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.943791 (E_RNA) where: Base-Base interactions energy: -961.505 where: short stacking energy: -388.419 Base-Backbone interact. energy: 0.170 local terms energy: -378.609140 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -60.982 tors. eta vs tors. theta energy: -116.595 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1319.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.081585 (E_RNA) where: Base-Base interactions energy: -946.598 where: short stacking energy: -377.672 Base-Backbone interact. energy: 2.181 local terms energy: -376.664186 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -76.573 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -114.853 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1291.410852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.410852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.263103 (E_RNA) where: Base-Base interactions energy: -914.387 where: short stacking energy: -372.049 Base-Backbone interact. energy: -0.567 local terms energy: -378.465146 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -62.490 tors. eta vs tors. theta energy: -115.109 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1223.546044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.546044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.197198 (E_RNA) where: Base-Base interactions energy: -868.361 where: short stacking energy: -347.528 Base-Backbone interact. energy: -1.988 local terms energy: -354.847422 where: bonds (distance) C4'-P energy: -67.111 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -106.167 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: 126 Temperature: 1.100000 Total energy: -1240.054096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.054096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.821954 (E_RNA) where: Base-Base interactions energy: -890.428 where: short stacking energy: -357.051 Base-Backbone interact. energy: -0.943 local terms energy: -351.451057 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -107.307 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1168.986501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.378931 (E_RNA) where: Base-Base interactions energy: -823.213 where: short stacking energy: -351.522 Base-Backbone interact. energy: -0.325 local terms energy: -346.840884 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -109.100 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1165.302284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.302284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.607043 (E_RNA) where: Base-Base interactions energy: -837.633 where: short stacking energy: -336.683 Base-Backbone interact. energy: 1.799 local terms energy: -332.772913 where: bonds (distance) C4'-P energy: -61.605 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -68.249 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -103.628 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1119.147416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.147416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.344426 (E_RNA) where: Base-Base interactions energy: -803.111 where: short stacking energy: -328.386 Base-Backbone interact. energy: -1.501 local terms energy: -317.732089 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -99.420 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1068.631895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.631895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.481876 (E_RNA) where: Base-Base interactions energy: -769.996 where: short stacking energy: -310.690 Base-Backbone interact. energy: -1.055 local terms energy: -300.430376 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -89.645 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1064.531507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.531507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.394991 (E_RNA) where: Base-Base interactions energy: -774.116 where: short stacking energy: -303.362 Base-Backbone interact. energy: -0.244 local terms energy: -293.771238 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -94.102 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1359.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.859122 (E_RNA) where: Base-Base interactions energy: -969.343 where: short stacking energy: -397.606 Base-Backbone interact. energy: -2.379 local terms energy: -389.137632 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -77.005 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -105.406 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1310.457184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.958348 (E_RNA) where: Base-Base interactions energy: -955.332 where: short stacking energy: -397.053 Base-Backbone interact. energy: 0.995 local terms energy: -357.621398 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -75.520 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -116.721 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1282.713660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.713660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.366576 (E_RNA) where: Base-Base interactions energy: -932.216 where: short stacking energy: -367.636 Base-Backbone interact. energy: -0.137 local terms energy: -352.013868 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -56.533 tors. eta vs tors. theta energy: -110.357 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1289.449786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.449786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.782318 (E_RNA) where: Base-Base interactions energy: -898.732 where: short stacking energy: -371.077 Base-Backbone interact. energy: -0.358 local terms energy: -391.692590 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -56.802 tors. eta vs tors. theta energy: -117.410 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1213.028995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.028995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.402520 (E_RNA) where: Base-Base interactions energy: -864.356 where: short stacking energy: -343.053 Base-Backbone interact. energy: -0.809 local terms energy: -350.237833 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -109.556 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1158.731874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.731874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.777460 (E_RNA) where: Base-Base interactions energy: -851.009 where: short stacking energy: -359.094 Base-Backbone interact. energy: -0.386 local terms energy: -308.744269 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -102.032 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1158.760099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.760099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.963699 (E_RNA) where: Base-Base interactions energy: -837.069 where: short stacking energy: -345.733 Base-Backbone interact. energy: 0.249 local terms energy: -324.143679 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -96.646 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1127.830285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.830285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.417573 (E_RNA) where: Base-Base interactions energy: -819.834 where: short stacking energy: -339.201 Base-Backbone interact. energy: -0.019 local terms energy: -310.564339 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -67.410 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1076.033640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.033640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.848914 (E_RNA) where: Base-Base interactions energy: -797.463 where: short stacking energy: -315.811 Base-Backbone interact. energy: 2.598 local terms energy: -285.420820 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -90.069 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1082.525264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.323898 (E_RNA) where: Base-Base interactions energy: -761.833 where: short stacking energy: -304.007 Base-Backbone interact. energy: -0.576 local terms energy: -321.914797 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -96.899 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1362.700549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.700549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.918729 (E_RNA) where: Base-Base interactions energy: -967.485 where: short stacking energy: -382.395 Base-Backbone interact. energy: -0.642 local terms energy: -396.791690 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -73.805 flat angles C4'-P-C4' energy: -83.222 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -115.359 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. 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: -1317.064828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.064828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.853438 (E_RNA) where: Base-Base interactions energy: -948.785 where: short stacking energy: -394.738 Base-Backbone interact. energy: -0.532 local terms energy: -369.582070 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -48.821 tors. eta vs tors. theta energy: -118.678 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1281.335894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.335894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.533185 (E_RNA) where: Base-Base interactions energy: -915.214 where: short stacking energy: -372.297 Base-Backbone interact. energy: -0.409 local terms energy: -366.910453 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -104.362 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1260.082266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.082266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.781034 (E_RNA) where: Base-Base interactions energy: -902.852 where: short stacking energy: -349.116 Base-Backbone interact. energy: -1.305 local terms energy: -358.624003 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -77.908 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -108.461 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1218.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.392744 (E_RNA) where: Base-Base interactions energy: -874.076 where: short stacking energy: -362.602 Base-Backbone interact. energy: -1.089 local terms energy: -345.228085 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -106.736 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1175.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.340875 (E_RNA) where: Base-Base interactions energy: -846.694 where: short stacking energy: -337.595 Base-Backbone interact. energy: 0.667 local terms energy: -332.079515 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -98.038 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1176.221230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.221230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.862364 (E_RNA) where: Base-Base interactions energy: -853.012 where: short stacking energy: -345.185 Base-Backbone interact. energy: -0.499 local terms energy: -325.351311 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -108.519 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. 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: -1123.869660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.869660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.400739 (E_RNA) where: Base-Base interactions energy: -813.766 where: short stacking energy: -338.158 Base-Backbone interact. energy: -0.570 local terms energy: -313.064908 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -101.184 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1105.354885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.285949 (E_RNA) where: Base-Base interactions energy: -813.180 where: short stacking energy: -315.279 Base-Backbone interact. energy: -0.378 local terms energy: -292.728059 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -96.051 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1051.621920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.621920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.555343 (E_RNA) where: Base-Base interactions energy: -764.791 where: short stacking energy: -305.347 Base-Backbone interact. energy: 2.376 local terms energy: -293.140712 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: 3.933 (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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1368.109271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.109271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.610207 (E_RNA) where: Base-Base interactions energy: -987.333 where: short stacking energy: -402.767 Base-Backbone interact. energy: -0.934 local terms energy: -381.343367 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -78.832 flat angles P-C4'-P energy: -57.213 tors. eta vs tors. theta energy: -118.996 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1322.852949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.852949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.508933 (E_RNA) where: Base-Base interactions energy: -939.395 where: short stacking energy: -393.309 Base-Backbone interact. energy: 2.352 local terms energy: -388.466044 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -76.847 flat angles C4'-P-C4' energy: -78.081 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -112.664 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1298.613610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.613610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.162329 (E_RNA) where: Base-Base interactions energy: -926.688 where: short stacking energy: -373.954 Base-Backbone interact. energy: -1.047 local terms energy: -373.427072 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -62.609 tors. eta vs tors. theta energy: -111.825 Dist. restrs. and SS energy: 2.549 (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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1248.025264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.025264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.464458 (E_RNA) where: Base-Base interactions energy: -895.193 where: short stacking energy: -363.471 Base-Backbone interact. energy: -0.714 local terms energy: -353.556915 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -112.190 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1187.433638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.433638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.365433 (E_RNA) where: Base-Base interactions energy: -833.692 where: short stacking energy: -353.034 Base-Backbone interact. energy: -0.941 local terms energy: -354.731798 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -109.842 Dist. restrs. and SS energy: 1.932 (S_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: 129 Temperature: 1.150000 Total energy: -1203.582320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.582320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.259999 (E_RNA) where: Base-Base interactions energy: -863.593 where: short stacking energy: -353.780 Base-Backbone interact. energy: -0.339 local terms energy: -342.328558 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1159.094951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.094951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.372226 (E_RNA) where: Base-Base interactions energy: -817.558 where: short stacking energy: -319.584 Base-Backbone interact. energy: 0.138 local terms energy: -343.951419 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -99.043 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1115.857467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.857467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.751863 (E_RNA) where: Base-Base interactions energy: -794.649 where: short stacking energy: -313.769 Base-Backbone interact. energy: 3.279 local terms energy: -328.381903 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -96.261 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1056.131360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.131360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.986738 (E_RNA) where: Base-Base interactions energy: -738.632 where: short stacking energy: -287.690 Base-Backbone interact. energy: 0.191 local terms energy: -319.545733 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -86.454 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1033.017227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.017227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.528932 (E_RNA) where: Base-Base interactions energy: -749.253 where: short stacking energy: -285.814 Base-Backbone interact. energy: -0.000 local terms energy: -286.276296 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -92.237 Dist. restrs. and SS energy: 2.512 (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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1371.044672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.044672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.236831 (E_RNA) where: Base-Base interactions energy: -981.176 where: short stacking energy: -402.484 Base-Backbone interact. energy: -1.831 local terms energy: -390.229777 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -84.395 flat angles P-C4'-P energy: -59.932 tors. eta vs tors. theta energy: -117.313 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. 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: -1322.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.262809 (E_RNA) where: Base-Base interactions energy: -947.441 where: short stacking energy: -380.262 Base-Backbone interact. energy: -0.400 local terms energy: -376.422099 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -113.369 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1284.363311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.363311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.141723 (E_RNA) where: Base-Base interactions energy: -915.418 where: short stacking energy: -368.266 Base-Backbone interact. energy: -1.146 local terms energy: -369.577728 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -77.270 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -113.057 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1242.811873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.811873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.367072 (E_RNA) where: Base-Base interactions energy: -899.090 where: short stacking energy: -378.763 Base-Backbone interact. energy: -0.741 local terms energy: -345.536043 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -108.812 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1222.591721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.591721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.678042 (E_RNA) where: Base-Base interactions energy: -885.335 where: short stacking energy: -359.316 Base-Backbone interact. energy: -1.615 local terms energy: -337.728119 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -105.141 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1162.145827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.145827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.401318 (E_RNA) where: Base-Base interactions energy: -839.378 where: short stacking energy: -342.901 Base-Backbone interact. energy: 2.247 local terms energy: -328.270498 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -103.453 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1156.295269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.295269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.808449 (E_RNA) where: Base-Base interactions energy: -842.669 where: short stacking energy: -329.361 Base-Backbone interact. energy: 0.191 local terms energy: -315.330472 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -96.272 Dist. restrs. and SS energy: 1.513 (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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1118.566545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.566545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.086257 (E_RNA) where: Base-Base interactions energy: -788.690 where: short stacking energy: -317.751 Base-Backbone interact. energy: 2.895 local terms energy: -334.291360 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -99.940 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1077.864774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.864774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.332693 (E_RNA) where: Base-Base interactions energy: -786.936 where: short stacking energy: -308.790 Base-Backbone interact. energy: 0.079 local terms energy: -293.871943 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -90.826 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1018.065695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.065695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.881573 (E_RNA) where: Base-Base interactions energy: -756.888 where: short stacking energy: -283.111 Base-Backbone interact. energy: 0.530 local terms energy: -269.523610 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1354.437444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.437444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.062815 (E_RNA) where: Base-Base interactions energy: -979.510 where: short stacking energy: -390.325 Base-Backbone interact. energy: -0.765 local terms energy: -375.788215 where: bonds (distance) C4'-P energy: -71.027 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -73.735 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -117.519 Dist. restrs. and SS energy: 1.625 (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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1306.687030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.687030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.577833 (E_RNA) where: Base-Base interactions energy: -928.434 where: short stacking energy: -384.427 Base-Backbone interact. energy: -0.680 local terms energy: -379.727453 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -69.707 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: -113.826 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1293.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.376314 (E_RNA) where: Base-Base interactions energy: -922.255 where: short stacking energy: -385.279 Base-Backbone interact. energy: -0.355 local terms energy: -372.766024 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -117.414 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1239.235547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.235547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.766821 (E_RNA) where: Base-Base interactions energy: -885.096 where: short stacking energy: -359.260 Base-Backbone interact. energy: -0.914 local terms energy: -355.757131 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -77.111 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -102.235 Dist. restrs. and SS energy: 2.531 (S_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: 131 Temperature: 1.100000 Total energy: -1206.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.686919 (E_RNA) where: Base-Base interactions energy: -871.678 where: short stacking energy: -362.603 Base-Backbone interact. energy: 0.332 local terms energy: -337.341687 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -72.128 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -103.826 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. 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: -1153.223241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.223241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.480726 (E_RNA) where: Base-Base interactions energy: -833.132 where: short stacking energy: -342.783 Base-Backbone interact. energy: -0.295 local terms energy: -322.053556 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -75.514 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -99.298 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1153.689833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.689833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.647960 (E_RNA) where: Base-Base interactions energy: -831.724 where: short stacking energy: -326.359 Base-Backbone interact. energy: -1.632 local terms energy: -323.292610 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -101.932 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1103.855410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.855410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.012745 (E_RNA) where: Base-Base interactions energy: -778.251 where: short stacking energy: -331.101 Base-Backbone interact. energy: -0.626 local terms energy: -327.135392 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -97.159 Dist. restrs. and SS energy: 2.157 (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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1092.620942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.620942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.164160 (E_RNA) where: Base-Base interactions energy: -765.920 where: short stacking energy: -314.997 Base-Backbone interact. energy: -0.432 local terms energy: -329.811220 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -94.157 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1071.410839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.410839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.031049 (E_RNA) where: Base-Base interactions energy: -788.406 where: short stacking energy: -321.160 Base-Backbone interact. energy: -1.011 local terms energy: -287.614030 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1346.170361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.170361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.522235 (E_RNA) where: Base-Base interactions energy: -968.431 where: short stacking energy: -391.859 Base-Backbone interact. energy: 1.259 local terms energy: -381.351083 where: bonds (distance) C4'-P energy: -68.764 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -116.246 Dist. restrs. and SS energy: 2.352 (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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1321.511749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.511749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.204580 (E_RNA) where: Base-Base interactions energy: -937.494 where: short stacking energy: -397.439 Base-Backbone interact. energy: -0.179 local terms energy: -385.530942 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -113.484 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1304.765942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.765942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.408890 (E_RNA) where: Base-Base interactions energy: -917.466 where: short stacking energy: -384.801 Base-Backbone interact. energy: -0.599 local terms energy: -388.343810 where: bonds (distance) C4'-P energy: -67.297 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -116.492 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1258.086491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.675623 (E_RNA) where: Base-Base interactions energy: -904.458 where: short stacking energy: -375.479 Base-Backbone interact. energy: -0.235 local terms energy: -354.982729 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -70.159 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -112.774 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1221.423842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.423842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.314578 (E_RNA) where: Base-Base interactions energy: -862.740 where: short stacking energy: -344.618 Base-Backbone interact. energy: -0.611 local terms energy: -359.963303 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -69.307 flat angles C4'-P-C4' energy: -76.085 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -109.440 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1165.793856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.793856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.984472 (E_RNA) where: Base-Base interactions energy: -814.947 where: short stacking energy: -343.004 Base-Backbone interact. energy: -1.100 local terms energy: -351.937445 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -104.519 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1137.952095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.952095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.287116 (E_RNA) where: Base-Base interactions energy: -829.386 where: short stacking energy: -341.259 Base-Backbone interact. energy: -1.585 local terms energy: -309.316477 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -97.223 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1133.284371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.284371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.120083 (E_RNA) where: Base-Base interactions energy: -817.730 where: short stacking energy: -338.025 Base-Backbone interact. energy: -0.675 local terms energy: -317.715339 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -98.250 Dist. restrs. and SS energy: 2.836 (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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1100.287614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.287614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.836048 (E_RNA) where: Base-Base interactions energy: -810.379 where: short stacking energy: -326.180 Base-Backbone interact. energy: 0.851 local terms energy: -292.308356 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -96.502 Dist. restrs. and SS energy: 1.548 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1030.824622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.824622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.298035 (E_RNA) where: Base-Base interactions energy: -759.496 where: short stacking energy: -297.323 Base-Backbone interact. energy: 2.014 local terms energy: -276.815469 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -82.342 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1363.840182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.840182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.034688 (E_RNA) where: Base-Base interactions energy: -976.329 where: short stacking energy: -400.528 Base-Backbone interact. energy: 0.082 local terms energy: -389.787363 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -64.230 tors. eta vs tors. theta energy: -117.360 Dist. restrs. and SS energy: 2.195 (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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1298.337395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.337395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.105693 (E_RNA) where: Base-Base interactions energy: -927.105 where: short stacking energy: -384.940 Base-Backbone interact. energy: -0.766 local terms energy: -372.234824 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -71.097 flat angles C4'-P-C4' energy: -74.567 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -117.672 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1289.750532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.750532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.801804 (E_RNA) where: Base-Base interactions energy: -911.945 where: short stacking energy: -365.588 Base-Backbone interact. energy: -1.708 local terms energy: -378.148820 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -81.333 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -111.030 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1248.856291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.856291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.619042 (E_RNA) where: Base-Base interactions energy: -886.167 where: short stacking energy: -355.594 Base-Backbone interact. energy: -1.018 local terms energy: -363.433823 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -111.623 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1196.699603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.699603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.079009 (E_RNA) where: Base-Base interactions energy: -849.741 where: short stacking energy: -339.863 Base-Backbone interact. energy: -0.543 local terms energy: -348.795213 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -103.804 Dist. restrs. and SS energy: 2.379 (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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1164.027195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.027195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.308877 (E_RNA) where: Base-Base interactions energy: -833.153 where: short stacking energy: -343.830 Base-Backbone interact. energy: 0.465 local terms energy: -333.621237 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -96.688 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1137.440296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.440296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.986206 (E_RNA) where: Base-Base interactions energy: -839.515 where: short stacking energy: -336.724 Base-Backbone interact. energy: -0.867 local terms energy: -299.708311 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -98.126 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1129.369602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.369602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.046745 (E_RNA) where: Base-Base interactions energy: -810.246 where: short stacking energy: -330.692 Base-Backbone interact. energy: -0.338 local terms energy: -320.462617 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -98.851 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1080.042249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.042249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.259319 (E_RNA) where: Base-Base interactions energy: -762.897 where: short stacking energy: -303.179 Base-Backbone interact. energy: -0.430 local terms energy: -319.305462 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -90.864 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1051.265190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.265190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.859482 (E_RNA) where: Base-Base interactions energy: -758.421 where: short stacking energy: -294.037 Base-Backbone interact. energy: -1.099 local terms energy: -294.339348 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -90.235 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1361.696450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.696450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.055580 (E_RNA) where: Base-Base interactions energy: -971.563 where: short stacking energy: -393.008 Base-Backbone interact. energy: -0.317 local terms energy: -392.175757 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -115.781 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1320.191770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.191770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.455289 (E_RNA) where: Base-Base interactions energy: -938.657 where: short stacking energy: -385.816 Base-Backbone interact. energy: -0.709 local terms energy: -382.089423 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -120.241 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1295.023366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.023366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.705051 (E_RNA) where: Base-Base interactions energy: -910.160 where: short stacking energy: -374.534 Base-Backbone interact. energy: -2.107 local terms energy: -384.437742 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -76.610 flat angles C4'-P-C4' energy: -82.784 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -112.553 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1253.907313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.907313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.084327 (E_RNA) where: Base-Base interactions energy: -911.700 where: short stacking energy: -368.422 Base-Backbone interact. energy: -0.453 local terms energy: -343.931381 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -111.454 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1177.824963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.824963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.389430 (E_RNA) where: Base-Base interactions energy: -821.235 where: short stacking energy: -352.286 Base-Backbone interact. energy: -0.634 local terms energy: -358.520410 where: bonds (distance) C4'-P energy: -69.797 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -99.544 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1167.689556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.689556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.644987 (E_RNA) where: Base-Base interactions energy: -831.502 where: short stacking energy: -344.593 Base-Backbone interact. energy: -0.004 local terms energy: -338.138922 where: bonds (distance) C4'-P energy: -63.945 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -100.088 Dist. restrs. and SS energy: 1.955 (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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1130.551839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.551839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.369970 (E_RNA) where: Base-Base interactions energy: -825.113 where: short stacking energy: -337.717 Base-Backbone interact. energy: -0.362 local terms energy: -306.895392 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -99.205 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1136.269245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.983150 (E_RNA) where: Base-Base interactions energy: -828.302 where: short stacking energy: -336.006 Base-Backbone interact. energy: -0.193 local terms energy: -309.487860 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -101.274 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1078.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.778610 (E_RNA) where: Base-Base interactions energy: -764.402 where: short stacking energy: -308.571 Base-Backbone interact. energy: -0.430 local terms energy: -317.946199 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -90.706 Dist. restrs. and SS energy: 4.763 (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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -993.202923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.202923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.472994 (E_RNA) where: Base-Base interactions energy: -739.789 where: short stacking energy: -284.803 Base-Backbone interact. energy: -1.772 local terms energy: -254.912005 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -79.266 Dist. restrs. and SS energy: 3.270 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1363.296544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.296544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.616747 (E_RNA) where: Base-Base interactions energy: -975.216 where: short stacking energy: -386.794 Base-Backbone interact. energy: -1.494 local terms energy: -387.907367 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -86.761 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -112.334 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1334.046166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.046166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.933452 (E_RNA) where: Base-Base interactions energy: -956.232 where: short stacking energy: -408.578 Base-Backbone interact. energy: -1.879 local terms energy: -377.823256 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -119.283 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1282.565068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.565068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.863633 (E_RNA) where: Base-Base interactions energy: -914.405 where: short stacking energy: -378.203 Base-Backbone interact. energy: -1.412 local terms energy: -369.046664 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -83.753 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -113.539 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1258.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.148455 (E_RNA) where: Base-Base interactions energy: -890.894 where: short stacking energy: -353.282 Base-Backbone interact. energy: -0.271 local terms energy: -368.984017 where: bonds (distance) C4'-P energy: -68.012 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -59.660 tors. eta vs tors. theta energy: -109.495 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1203.578531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.578531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.795559 (E_RNA) where: Base-Base interactions energy: -871.935 where: short stacking energy: -369.456 Base-Backbone interact. energy: 4.696 local terms energy: -338.556805 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -104.714 Dist. restrs. and SS energy: 2.217 (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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1186.177793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.177793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.515471 (E_RNA) where: Base-Base interactions energy: -847.877 where: short stacking energy: -358.276 Base-Backbone interact. energy: 0.406 local terms energy: -343.486080 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -110.922 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1151.163534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.163534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.801809 (E_RNA) where: Base-Base interactions energy: -818.213 where: short stacking energy: -335.973 Base-Backbone interact. energy: -0.981 local terms energy: -335.579263 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -99.838 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1122.773251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.773251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.461110 (E_RNA) where: Base-Base interactions energy: -792.610 where: short stacking energy: -324.780 Base-Backbone interact. energy: -0.685 local terms energy: -332.166931 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -101.311 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1087.478522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.478522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.252345 (E_RNA) where: Base-Base interactions energy: -780.410 where: short stacking energy: -308.836 Base-Backbone interact. energy: 2.783 local terms energy: -312.625577 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -66.191 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -94.753 Dist. restrs. and SS energy: 2.774 (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: 135 Temperature: 1.350000 Total energy: -957.912555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.912555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.567849 (E_RNA) where: Base-Base interactions energy: -698.312 where: short stacking energy: -267.570 Base-Backbone interact. energy: -1.508 local terms energy: -266.747796 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: 8.655 (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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1365.627603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.627603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.553857 (E_RNA) where: Base-Base interactions energy: -968.582 where: short stacking energy: -389.605 Base-Backbone interact. energy: -1.751 local terms energy: -397.221604 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -80.707 flat angles P-C4'-P energy: -61.985 tors. eta vs tors. theta energy: -115.182 Dist. restrs. and SS energy: 1.926 (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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1323.008034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.008034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.414304 (E_RNA) where: Base-Base interactions energy: -943.564 where: short stacking energy: -383.143 Base-Backbone interact. energy: -2.080 local terms energy: -379.770899 where: bonds (distance) C4'-P energy: -67.950 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -116.451 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1281.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.487128 (E_RNA) where: Base-Base interactions energy: -900.348 where: short stacking energy: -376.592 Base-Backbone interact. energy: -0.467 local terms energy: -382.672893 where: bonds (distance) C4'-P energy: -70.902 bonds (distance) P-C4' energy: -71.300 flat angles C4'-P-C4' energy: -73.330 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -115.104 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1264.145646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.145646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.113342 (E_RNA) where: Base-Base interactions energy: -885.626 where: short stacking energy: -364.570 Base-Backbone interact. energy: -0.689 local terms energy: -379.798726 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -72.343 flat angles C4'-P-C4' energy: -74.043 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -109.917 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1239.590691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.651667 (E_RNA) where: Base-Base interactions energy: -891.406 where: short stacking energy: -367.155 Base-Backbone interact. energy: -1.033 local terms energy: -349.213176 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -104.690 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1191.105923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.105923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.863007 (E_RNA) where: Base-Base interactions energy: -846.542 where: short stacking energy: -345.898 Base-Backbone interact. energy: 0.216 local terms energy: -347.537596 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -105.550 Dist. restrs. and SS energy: 2.757 (S_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: 136 Temperature: 1.200000 Total energy: -1152.875041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.875041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.039025 (E_RNA) where: Base-Base interactions energy: -828.741 where: short stacking energy: -329.383 Base-Backbone interact. energy: -1.657 local terms energy: -324.641052 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -95.916 Dist. restrs. and SS energy: 2.164 (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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1122.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.413617 (E_RNA) where: Base-Base interactions energy: -800.725 where: short stacking energy: -322.021 Base-Backbone interact. energy: 0.480 local terms energy: -324.169355 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -100.200 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1081.931504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.931504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.724388 (E_RNA) where: Base-Base interactions energy: -786.412 where: short stacking energy: -310.260 Base-Backbone interact. energy: -1.147 local terms energy: -295.164912 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -88.952 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -978.582006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.582006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.623123 (E_RNA) where: Base-Base interactions energy: -688.062 where: short stacking energy: -269.356 Base-Backbone interact. energy: -0.684 local terms energy: -291.876811 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -79.445 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1352.892703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.892703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.168900 (E_RNA) where: Base-Base interactions energy: -965.792 where: short stacking energy: -395.228 Base-Backbone interact. energy: 1.377 local terms energy: -390.754205 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -116.440 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1325.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.760846 (E_RNA) where: Base-Base interactions energy: -946.914 where: short stacking energy: -389.533 Base-Backbone interact. energy: -1.961 local terms energy: -378.886318 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -70.259 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: -120.498 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1281.015510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.015510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.037745 (E_RNA) where: Base-Base interactions energy: -929.294 where: short stacking energy: -376.244 Base-Backbone interact. energy: -0.817 local terms energy: -353.926449 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -108.518 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1259.493171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.493171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.570567 (E_RNA) where: Base-Base interactions energy: -903.579 where: short stacking energy: -368.861 Base-Backbone interact. energy: -1.371 local terms energy: -357.620863 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 3.077 (S_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: 137 Temperature: 1.100000 Total energy: -1255.181898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.181898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.771447 (E_RNA) where: Base-Base interactions energy: -896.829 where: short stacking energy: -364.172 Base-Backbone interact. energy: -1.843 local terms energy: -358.099659 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -111.265 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1182.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.123734 (E_RNA) where: Base-Base interactions energy: -847.649 where: short stacking energy: -342.671 Base-Backbone interact. energy: -0.181 local terms energy: -337.294055 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -99.420 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1163.941548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.941548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.576059 (E_RNA) where: Base-Base interactions energy: -837.246 where: short stacking energy: -329.291 Base-Backbone interact. energy: -0.365 local terms energy: -328.964952 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -100.876 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1118.475454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.475454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.690198 (E_RNA) where: Base-Base interactions energy: -787.199 where: short stacking energy: -310.178 Base-Backbone interact. energy: -2.239 local terms energy: -332.252484 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -69.533 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -91.106 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1092.510147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.510147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.800477 (E_RNA) where: Base-Base interactions energy: -805.181 where: short stacking energy: -327.453 Base-Backbone interact. energy: 0.642 local terms energy: -290.260931 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -994.673409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.673409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.177320 (E_RNA) where: Base-Base interactions energy: -730.683 where: short stacking energy: -290.610 Base-Backbone interact. energy: 0.809 local terms energy: -267.303727 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: 2.504 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1352.980688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.980688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.896578 (E_RNA) where: Base-Base interactions energy: -974.093 where: short stacking energy: -391.390 Base-Backbone interact. energy: -0.689 local terms energy: -380.114362 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -59.620 tors. eta vs tors. theta energy: -118.000 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1327.866646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.866646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.071451 (E_RNA) where: Base-Base interactions energy: -955.787 where: short stacking energy: -389.347 Base-Backbone interact. energy: -1.437 local terms energy: -372.847646 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -115.294 Dist. restrs. and SS energy: 2.205 (S_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: 138 Temperature: 1.000000 Total energy: -1275.984032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.984032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.095553 (E_RNA) where: Base-Base interactions energy: -891.996 where: short stacking energy: -368.157 Base-Backbone interact. energy: -0.853 local terms energy: -386.246358 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -114.508 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1239.696195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.696195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.958591 (E_RNA) where: Base-Base interactions energy: -873.322 where: short stacking energy: -367.254 Base-Backbone interact. energy: 0.087 local terms energy: -368.723790 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -68.895 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -110.308 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1263.205857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.205857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.773763 (E_RNA) where: Base-Base interactions energy: -892.273 where: short stacking energy: -371.464 Base-Backbone interact. energy: -0.298 local terms energy: -373.203390 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -55.557 tors. eta vs tors. theta energy: -109.717 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1180.350134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.350134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.572294 (E_RNA) where: Base-Base interactions energy: -854.230 where: short stacking energy: -351.593 Base-Backbone interact. energy: -0.906 local terms energy: -327.436352 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -96.373 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1171.881372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.881372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.435857 (E_RNA) where: Base-Base interactions energy: -848.193 where: short stacking energy: -346.538 Base-Backbone interact. energy: 1.409 local terms energy: -326.652299 where: bonds (distance) C4'-P energy: -64.257 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -101.737 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1137.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.726449 (E_RNA) where: Base-Base interactions energy: -819.756 where: short stacking energy: -331.412 Base-Backbone interact. energy: -0.529 local terms energy: -319.441362 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -93.206 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1094.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.304602 (E_RNA) where: Base-Base interactions energy: -772.765 where: short stacking energy: -308.606 Base-Backbone interact. energy: -0.494 local terms energy: -326.045780 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -96.772 Dist. restrs. and SS energy: 5.133 (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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1023.381413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.381413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.792677 (E_RNA) where: Base-Base interactions energy: -754.037 where: short stacking energy: -303.823 Base-Backbone interact. energy: 5.030 local terms energy: -277.784814 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1355.640235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.640235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.402661 (E_RNA) where: Base-Base interactions energy: -967.404 where: short stacking energy: -395.208 Base-Backbone interact. energy: -2.860 local terms energy: -387.138527 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -54.244 tors. eta vs tors. theta energy: -120.621 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1320.909149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.909149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.739912 (E_RNA) where: Base-Base interactions energy: -935.474 where: short stacking energy: -382.331 Base-Backbone interact. energy: -0.476 local terms energy: -385.789833 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -56.783 tors. eta vs tors. theta energy: -117.105 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1280.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.556086 (E_RNA) where: Base-Base interactions energy: -905.398 where: short stacking energy: -375.514 Base-Backbone interact. energy: -1.106 local terms energy: -376.051448 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -116.841 Dist. restrs. and SS energy: 2.087 (S_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: -1270.283150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.283150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.802057 (E_RNA) where: Base-Base interactions energy: -903.395 where: short stacking energy: -358.926 Base-Backbone interact. energy: 0.837 local terms energy: -369.243800 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -77.666 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -117.522 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1207.736500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.051493 (E_RNA) where: Base-Base interactions energy: -861.341 where: short stacking energy: -350.685 Base-Backbone interact. energy: -2.967 local terms energy: -345.743607 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -104.488 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1166.194497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.194497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.924794 (E_RNA) where: Base-Base interactions energy: -849.098 where: short stacking energy: -344.025 Base-Backbone interact. energy: -0.196 local terms energy: -318.629826 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -101.268 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1167.968322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.968322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.380164 (E_RNA) where: Base-Base interactions energy: -844.965 where: short stacking energy: -346.148 Base-Backbone interact. energy: -0.794 local terms energy: -324.621111 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -108.975 Dist. restrs. and SS energy: 2.412 (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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1131.903361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.903361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.922158 (E_RNA) where: Base-Base interactions energy: -826.505 where: short stacking energy: -344.615 Base-Backbone interact. energy: 3.083 local terms energy: -310.499644 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -108.864 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1115.871938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.871938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.349461 (E_RNA) where: Base-Base interactions energy: -789.024 where: short stacking energy: -311.464 Base-Backbone interact. energy: -0.206 local terms energy: -328.118525 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -97.556 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -990.839004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.839004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.829343 (E_RNA) where: Base-Base interactions energy: -722.830 where: short stacking energy: -274.481 Base-Backbone interact. energy: -1.683 local terms energy: -270.316333 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1332.974090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.974090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.508523 (E_RNA) where: Base-Base interactions energy: -950.546 where: short stacking energy: -385.709 Base-Backbone interact. energy: -2.081 local terms energy: -382.881506 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -68.660 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -60.066 tors. eta vs tors. theta energy: -114.082 Dist. restrs. and SS energy: 2.534 (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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1330.236797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.236797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.102454 (E_RNA) where: Base-Base interactions energy: -957.191 where: short stacking energy: -385.313 Base-Backbone interact. energy: -0.644 local terms energy: -374.267074 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -111.675 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1285.801720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.801720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.274220 (E_RNA) where: Base-Base interactions energy: -921.225 where: short stacking energy: -371.657 Base-Backbone interact. energy: -0.228 local terms energy: -366.820858 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -113.924 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1240.107677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.107677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.957940 (E_RNA) where: Base-Base interactions energy: -893.462 where: short stacking energy: -359.076 Base-Backbone interact. energy: -0.856 local terms energy: -347.640222 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -116.016 Dist. restrs. and SS energy: 1.850 (S_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: 140 Temperature: 1.100000 Total energy: -1208.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.771987 (E_RNA) where: Base-Base interactions energy: -871.345 where: short stacking energy: -360.687 Base-Backbone interact. energy: 2.658 local terms energy: -341.085274 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -104.843 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1170.359159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.359159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.463803 (E_RNA) where: Base-Base interactions energy: -836.014 where: short stacking energy: -339.312 Base-Backbone interact. energy: -0.209 local terms energy: -336.240599 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -101.322 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1163.321671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.321671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.441363 (E_RNA) where: Base-Base interactions energy: -840.913 where: short stacking energy: -339.389 Base-Backbone interact. energy: -1.099 local terms energy: -323.429152 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: -99.318 Dist. restrs. and SS energy: 2.120 (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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1122.763479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.763479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.548402 (E_RNA) where: Base-Base interactions energy: -817.663 where: short stacking energy: -318.357 Base-Backbone interact. energy: -3.022 local terms energy: -303.863842 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -98.811 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1093.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.847683 (E_RNA) where: Base-Base interactions energy: -791.014 where: short stacking energy: -306.333 Base-Backbone interact. energy: -1.303 local terms energy: -303.530341 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -99.140 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1037.054205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.054205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.654965 (E_RNA) where: Base-Base interactions energy: -761.694 where: short stacking energy: -303.700 Base-Backbone interact. energy: 1.087 local terms energy: -278.047959 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -79.952 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1330.194556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.194556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.476454 (E_RNA) where: Base-Base interactions energy: -951.686 where: short stacking energy: -398.957 Base-Backbone interact. energy: -0.770 local terms energy: -379.019777 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -81.933 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -115.791 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1332.180573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.180573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.293407 (E_RNA) where: Base-Base interactions energy: -950.032 where: short stacking energy: -378.167 Base-Backbone interact. energy: -0.633 local terms energy: -383.628535 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -55.474 tors. eta vs tors. theta energy: -113.875 Dist. restrs. and SS energy: 2.113 (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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1285.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.704285 (E_RNA) where: Base-Base interactions energy: -898.454 where: short stacking energy: -369.102 Base-Backbone interact. energy: -0.296 local terms energy: -389.954239 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -75.623 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -114.068 Dist. restrs. and SS energy: 3.011 (S_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: -1265.841095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.841095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.249747 (E_RNA) where: Base-Base interactions energy: -908.285 where: short stacking energy: -377.762 Base-Backbone interact. energy: -0.699 local terms energy: -360.171186 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -111.074 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1197.917621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.917621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.651184 (E_RNA) where: Base-Base interactions energy: -859.218 where: short stacking energy: -352.337 Base-Backbone interact. energy: -0.999 local terms energy: -340.434157 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: 2.734 (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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1188.078793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.078793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.834887 (E_RNA) where: Base-Base interactions energy: -841.512 where: short stacking energy: -332.976 Base-Backbone interact. energy: -1.499 local terms energy: -347.823800 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -103.600 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1157.683096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.683096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.409885 (E_RNA) where: Base-Base interactions energy: -826.272 where: short stacking energy: -348.697 Base-Backbone interact. energy: -0.159 local terms energy: -333.979608 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -103.598 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1119.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.876713 (E_RNA) where: Base-Base interactions energy: -818.896 where: short stacking energy: -343.765 Base-Backbone interact. energy: -0.505 local terms energy: -303.779410 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -93.893 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1111.393638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.393638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.721045 (E_RNA) where: Base-Base interactions energy: -788.775 where: short stacking energy: -319.622 Base-Backbone interact. energy: 1.921 local terms energy: -326.866527 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -100.895 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1022.383256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.383256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.980532 (E_RNA) where: Base-Base interactions energy: -734.113 where: short stacking energy: -283.060 Base-Backbone interact. energy: 0.977 local terms energy: -292.015557 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -51.836 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1369.933115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.933115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.449734 (E_RNA) where: Base-Base interactions energy: -975.219 where: short stacking energy: -395.846 Base-Backbone interact. energy: 0.895 local terms energy: -397.125735 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -61.101 tors. eta vs tors. theta energy: -116.417 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1330.150023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.150023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.182548 (E_RNA) where: Base-Base interactions energy: -946.753 where: short stacking energy: -383.328 Base-Backbone interact. energy: -0.140 local terms energy: -385.289493 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -58.905 tors. eta vs tors. theta energy: -113.655 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1285.166260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.166260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.576539 (E_RNA) where: Base-Base interactions energy: -922.122 where: short stacking energy: -369.973 Base-Backbone interact. energy: -0.769 local terms energy: -364.685796 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -72.690 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -115.345 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1245.469449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.469449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.846543 (E_RNA) where: Base-Base interactions energy: -900.944 where: short stacking energy: -364.420 Base-Backbone interact. energy: 0.452 local terms energy: -347.354470 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -104.838 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1212.147790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.147790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.206570 (E_RNA) where: Base-Base interactions energy: -860.876 where: short stacking energy: -337.338 Base-Backbone interact. energy: 1.966 local terms energy: -355.297021 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -102.019 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1174.824392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.824392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.827295 (E_RNA) where: Base-Base interactions energy: -848.342 where: short stacking energy: -328.790 Base-Backbone interact. energy: -1.866 local terms energy: -328.619727 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -105.221 Dist. restrs. and SS energy: 4.003 (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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1163.157947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.157947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.168599 (E_RNA) where: Base-Base interactions energy: -835.475 where: short stacking energy: -345.741 Base-Backbone interact. energy: -0.832 local terms energy: -327.861670 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -100.639 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1141.826133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.826133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.756599 (E_RNA) where: Base-Base interactions energy: -819.004 where: short stacking energy: -332.522 Base-Backbone interact. energy: -0.652 local terms energy: -326.101382 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -100.227 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1113.386329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.386329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.787266 (E_RNA) where: Base-Base interactions energy: -808.314 where: short stacking energy: -320.535 Base-Backbone interact. energy: -1.925 local terms energy: -305.548174 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -92.151 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1007.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.783485 (E_RNA) where: Base-Base interactions energy: -715.922 where: short stacking energy: -280.259 Base-Backbone interact. energy: -1.667 local terms energy: -295.194692 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -76.183 Dist. restrs. and SS energy: 5.154 (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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1347.323912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.323912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.393989 (E_RNA) where: Base-Base interactions energy: -955.307 where: short stacking energy: -381.990 Base-Backbone interact. energy: -0.752 local terms energy: -392.335591 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -67.404 flat angles C4'-P-C4' energy: -81.874 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -114.764 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1304.523082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.913825 (E_RNA) where: Base-Base interactions energy: -951.210 where: short stacking energy: -375.665 Base-Backbone interact. energy: -2.958 local terms energy: -351.746437 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -115.739 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1309.073850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.073850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.174866 (E_RNA) where: Base-Base interactions energy: -930.985 where: short stacking energy: -387.783 Base-Backbone interact. energy: 0.182 local terms energy: -380.371820 where: bonds (distance) C4'-P energy: -72.523 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -115.913 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1255.353397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.353397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.954376 (E_RNA) where: Base-Base interactions energy: -888.377 where: short stacking energy: -362.256 Base-Backbone interact. energy: -0.561 local terms energy: -368.016114 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -73.042 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -111.986 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1199.136547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.136547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.137959 (E_RNA) where: Base-Base interactions energy: -861.691 where: short stacking energy: -350.842 Base-Backbone interact. energy: -0.002 local terms energy: -339.445324 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -108.065 Dist. restrs. and SS energy: 2.001 (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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1188.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.263230 (E_RNA) where: Base-Base interactions energy: -835.782 where: short stacking energy: -324.428 Base-Backbone interact. energy: -1.048 local terms energy: -353.433696 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -101.756 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1142.943428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.943428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.448078 (E_RNA) where: Base-Base interactions energy: -824.090 where: short stacking energy: -327.806 Base-Backbone interact. energy: -2.593 local terms energy: -320.765164 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -98.589 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1121.859540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.859540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.871333 (E_RNA) where: Base-Base interactions energy: -817.266 where: short stacking energy: -326.821 Base-Backbone interact. energy: -0.503 local terms energy: -306.102830 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1094.727484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.727484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.091099 (E_RNA) where: Base-Base interactions energy: -794.020 where: short stacking energy: -311.291 Base-Backbone interact. energy: -1.268 local terms energy: -302.802577 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1061.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.553091 (E_RNA) where: Base-Base interactions energy: -768.823 where: short stacking energy: -286.377 Base-Backbone interact. energy: -0.509 local terms energy: -293.221163 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -78.340 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1355.570142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.570142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.260258 (E_RNA) where: Base-Base interactions energy: -962.930 where: short stacking energy: -396.044 Base-Backbone interact. energy: -0.696 local terms energy: -393.634187 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1327.151078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.151078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.768309 (E_RNA) where: Base-Base interactions energy: -949.489 where: short stacking energy: -387.444 Base-Backbone interact. energy: -1.306 local terms energy: -377.972800 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -117.846 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1294.823192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.823192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.638501 (E_RNA) where: Base-Base interactions energy: -918.101 where: short stacking energy: -392.586 Base-Backbone interact. energy: -0.339 local terms energy: -378.198305 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -80.593 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -116.329 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1276.011820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.011820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.613479 (E_RNA) where: Base-Base interactions energy: -913.951 where: short stacking energy: -371.750 Base-Backbone interact. energy: -0.245 local terms energy: -363.417834 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -116.173 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1205.333101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.333101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.842265 (E_RNA) where: Base-Base interactions energy: -862.915 where: short stacking energy: -338.701 Base-Backbone interact. energy: -1.076 local terms energy: -342.851056 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -101.323 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1168.707593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.707593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.804695 (E_RNA) where: Base-Base interactions energy: -833.351 where: short stacking energy: -319.382 Base-Backbone interact. energy: -1.545 local terms energy: -335.907983 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -101.524 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1168.414470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.414470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.817057 (E_RNA) where: Base-Base interactions energy: -834.935 where: short stacking energy: -335.573 Base-Backbone interact. energy: -0.602 local terms energy: -335.279913 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -101.770 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1130.922776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.470016 (E_RNA) where: Base-Base interactions energy: -806.192 where: short stacking energy: -326.166 Base-Backbone interact. energy: -0.877 local terms energy: -326.400294 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -71.418 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -98.643 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1067.436204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.436204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.728736 (E_RNA) where: Base-Base interactions energy: -791.392 where: short stacking energy: -302.558 Base-Backbone interact. energy: 8.229 local terms energy: -287.565611 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. 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: -1109.564494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.564494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.983078 (E_RNA) where: Base-Base interactions energy: -804.362 where: short stacking energy: -330.140 Base-Backbone interact. energy: 2.222 local terms energy: -310.842890 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -100.388 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1374.851742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.851742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.362947 (E_RNA) where: Base-Base interactions energy: -999.074 where: short stacking energy: -415.308 Base-Backbone interact. energy: -0.356 local terms energy: -377.932785 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -118.253 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1305.255721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.255721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.380483 (E_RNA) where: Base-Base interactions energy: -933.766 where: short stacking energy: -398.685 Base-Backbone interact. energy: -0.910 local terms energy: -372.705080 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -116.253 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1321.053426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.053426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.924574 (E_RNA) where: Base-Base interactions energy: -935.829 where: short stacking energy: -385.474 Base-Backbone interact. energy: 0.824 local terms energy: -387.919706 where: bonds (distance) C4'-P energy: -65.556 bonds (distance) P-C4' energy: -71.160 flat angles C4'-P-C4' energy: -73.821 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -119.449 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1292.011646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.011646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.566752 (E_RNA) where: Base-Base interactions energy: -922.954 where: short stacking energy: -366.461 Base-Backbone interact. energy: -1.103 local terms energy: -370.509018 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -114.173 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1199.449585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.449585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.621861 (E_RNA) where: Base-Base interactions energy: -841.201 where: short stacking energy: -343.883 Base-Backbone interact. energy: -0.612 local terms energy: -361.808696 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -82.359 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -103.892 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1198.065625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.065625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.599978 (E_RNA) where: Base-Base interactions energy: -850.029 where: short stacking energy: -349.600 Base-Backbone interact. energy: -1.012 local terms energy: -348.558614 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -103.779 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1162.406406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.406406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.111553 (E_RNA) where: Base-Base interactions energy: -836.620 where: short stacking energy: -350.478 Base-Backbone interact. energy: -2.389 local terms energy: -325.101971 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1085.335994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.335994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.141904 (E_RNA) where: Base-Base interactions energy: -772.049 where: short stacking energy: -313.806 Base-Backbone interact. energy: 3.627 local terms energy: -322.719899 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1097.743702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.743702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.819446 (E_RNA) where: Base-Base interactions energy: -794.500 where: short stacking energy: -317.568 Base-Backbone interact. energy: -0.772 local terms energy: -306.407276 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -94.370 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1066.010662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.010662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.894880 (E_RNA) where: Base-Base interactions energy: -766.880 where: short stacking energy: -308.248 Base-Backbone interact. energy: -0.161 local terms energy: -303.853188 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -96.511 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1347.350518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.350518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.574288 (E_RNA) where: Base-Base interactions energy: -979.544 where: short stacking energy: -398.842 Base-Backbone interact. energy: 1.928 local terms energy: -371.957874 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -114.367 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1306.958898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.958898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.333844 (E_RNA) where: Base-Base interactions energy: -934.057 where: short stacking energy: -392.664 Base-Backbone interact. energy: 0.538 local terms energy: -375.813970 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -82.536 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -121.135 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1286.982271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.235639 (E_RNA) where: Base-Base interactions energy: -910.115 where: short stacking energy: -382.755 Base-Backbone interact. energy: -2.072 local terms energy: -376.049277 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -76.905 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -119.819 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1278.219923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.219923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.602848 (E_RNA) where: Base-Base interactions energy: -895.518 where: short stacking energy: -356.243 Base-Backbone interact. energy: 0.878 local terms energy: -384.963166 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -114.526 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1191.845021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.845021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.390046 (E_RNA) where: Base-Base interactions energy: -856.485 where: short stacking energy: -348.095 Base-Backbone interact. energy: -0.481 local terms energy: -338.424276 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -101.513 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1162.467086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.467086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.690721 (E_RNA) where: Base-Base interactions energy: -821.148 where: short stacking energy: -335.499 Base-Backbone interact. energy: -0.744 local terms energy: -342.798310 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1147.372129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.372129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.514407 (E_RNA) where: Base-Base interactions energy: -807.966 where: short stacking energy: -334.662 Base-Backbone interact. energy: -2.158 local terms energy: -338.390164 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -102.139 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1141.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.978390 (E_RNA) where: Base-Base interactions energy: -811.345 where: short stacking energy: -302.146 Base-Backbone interact. energy: 5.438 local terms energy: -338.070969 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -72.520 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -92.953 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1086.471089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.471089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.841877 (E_RNA) where: Base-Base interactions energy: -784.952 where: short stacking energy: -316.294 Base-Backbone interact. energy: 5.142 local terms energy: -309.031864 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -84.391 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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1075.828628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.828628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.229472 (E_RNA) where: Base-Base interactions energy: -773.565 where: short stacking energy: -314.191 Base-Backbone interact. energy: -0.786 local terms energy: -303.879029 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -85.192 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1360.462116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.462116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.326958 (E_RNA) where: Base-Base interactions energy: -972.526 where: short stacking energy: -394.357 Base-Backbone interact. energy: -1.622 local terms energy: -388.179104 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -64.961 flat angles C4'-P-C4' energy: -83.411 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -119.495 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1305.320561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.320561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.438697 (E_RNA) where: Base-Base interactions energy: -925.234 where: short stacking energy: -389.529 Base-Backbone interact. energy: -0.203 local terms energy: -382.002577 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -82.492 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -117.455 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1287.579708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.579708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.564917 (E_RNA) where: Base-Base interactions energy: -919.567 where: short stacking energy: -369.007 Base-Backbone interact. energy: 0.413 local terms energy: -370.410887 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -72.617 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -112.108 Dist. restrs. and SS energy: 1.985 (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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1225.604225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.604225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.477055 (E_RNA) where: Base-Base interactions energy: -879.629 where: short stacking energy: -349.608 Base-Backbone interact. energy: -1.298 local terms energy: -346.550278 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -103.673 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1248.368291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.368291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.191623 (E_RNA) where: Base-Base interactions energy: -884.358 where: short stacking energy: -355.614 Base-Backbone interact. energy: -0.283 local terms energy: -365.550286 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -110.662 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1189.897512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.897512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.991081 (E_RNA) where: Base-Base interactions energy: -855.457 where: short stacking energy: -362.213 Base-Backbone interact. energy: -0.911 local terms energy: -335.623791 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -74.040 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -108.739 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1146.315524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.315524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.047457 (E_RNA) where: Base-Base interactions energy: -819.772 where: short stacking energy: -337.892 Base-Backbone interact. energy: -0.195 local terms energy: -330.081126 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -105.125 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1118.586477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.586477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.708332 (E_RNA) where: Base-Base interactions energy: -795.495 where: short stacking energy: -318.634 Base-Backbone interact. energy: -0.838 local terms energy: -324.375517 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -69.133 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -94.224 Dist. restrs. and SS energy: 2.122 (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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1098.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.539728 (E_RNA) where: Base-Base interactions energy: -776.236 where: short stacking energy: -314.217 Base-Backbone interact. energy: -0.288 local terms energy: -324.016042 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -99.225 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. 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: -1063.932151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.932151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.084628 (E_RNA) where: Base-Base interactions energy: -763.929 where: short stacking energy: -299.886 Base-Backbone interact. energy: -1.061 local terms energy: -301.094466 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -87.881 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1372.168899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.168899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.076341 (E_RNA) where: Base-Base interactions energy: -986.814 where: short stacking energy: -391.067 Base-Backbone interact. energy: -2.188 local terms energy: -385.074866 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -117.535 Dist. restrs. and SS energy: 1.907 (S_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: 148 Temperature: 0.950000 Total energy: -1315.009361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.009361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.201836 (E_RNA) where: Base-Base interactions energy: -937.097 where: short stacking energy: -386.585 Base-Backbone interact. energy: -0.743 local terms energy: -379.362798 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -118.262 Dist. restrs. and SS energy: 2.192 (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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1279.059593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.059593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.968234 (E_RNA) where: Base-Base interactions energy: -900.772 where: short stacking energy: -368.374 Base-Backbone interact. energy: -1.086 local terms energy: -379.109832 where: bonds (distance) C4'-P energy: -63.233 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -114.801 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1217.673107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.673107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.569846 (E_RNA) where: Base-Base interactions energy: -853.852 where: short stacking energy: -342.367 Base-Backbone interact. energy: -2.334 local terms energy: -363.383849 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -103.645 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1191.874638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.874638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.356052 (E_RNA) where: Base-Base interactions energy: -871.591 where: short stacking energy: -355.953 Base-Backbone interact. energy: -0.361 local terms energy: -322.403695 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -102.585 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1224.489350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.489350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.358574 (E_RNA) where: Base-Base interactions energy: -881.865 where: short stacking energy: -361.280 Base-Backbone interact. energy: -0.691 local terms energy: -343.802686 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -109.047 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1144.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.118835 (E_RNA) where: Base-Base interactions energy: -827.367 where: short stacking energy: -328.505 Base-Backbone interact. energy: -0.796 local terms energy: -318.955865 where: bonds (distance) C4'-P energy: -63.449 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -91.405 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1083.692325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.692325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.156432 (E_RNA) where: Base-Base interactions energy: -787.280 where: short stacking energy: -301.008 Base-Backbone interact. energy: -0.105 local terms energy: -299.945097 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1110.957662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.957662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.457539 (E_RNA) where: Base-Base interactions energy: -793.078 where: short stacking energy: -308.458 Base-Backbone interact. energy: -1.170 local terms energy: -319.208788 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -101.737 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1022.354542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.354542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.176832 (E_RNA) where: Base-Base interactions energy: -743.985 where: short stacking energy: -293.979 Base-Backbone interact. energy: -0.897 local terms energy: -281.294546 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -87.255 Dist. restrs. and SS energy: 3.822 (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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1370.126132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.126132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.050088 (E_RNA) where: Base-Base interactions energy: -981.279 where: short stacking energy: -396.182 Base-Backbone interact. energy: 0.747 local terms energy: -391.518266 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -82.332 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -118.898 Dist. restrs. and SS energy: 1.924 (S_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: 149 Temperature: 0.950000 Total energy: -1308.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.642505 (E_RNA) where: Base-Base interactions energy: -926.595 where: short stacking energy: -379.450 Base-Backbone interact. energy: -0.186 local terms energy: -382.861852 where: bonds (distance) C4'-P energy: -68.549 bonds (distance) P-C4' energy: -67.618 flat angles C4'-P-C4' energy: -78.371 flat angles P-C4'-P energy: -56.577 tors. eta vs tors. theta energy: -111.748 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1287.395073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.395073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.970495 (E_RNA) where: Base-Base interactions energy: -915.039 where: short stacking energy: -370.103 Base-Backbone interact. energy: -1.417 local terms energy: -373.514945 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -118.843 Dist. restrs. and SS energy: 2.575 (S_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: 149 Temperature: 1.050000 Total energy: -1221.018057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.018057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.021052 (E_RNA) where: Base-Base interactions energy: -850.582 where: short stacking energy: -347.804 Base-Backbone interact. energy: -0.790 local terms energy: -371.649698 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -102.202 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1196.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.999786 (E_RNA) where: Base-Base interactions energy: -873.115 where: short stacking energy: -351.170 Base-Backbone interact. energy: -1.218 local terms energy: -324.666732 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -108.271 Dist. restrs. and SS energy: 2.058 (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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1211.408105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.408105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.670772 (E_RNA) where: Base-Base interactions energy: -875.814 where: short stacking energy: -346.320 Base-Backbone interact. energy: -0.508 local terms energy: -337.349544 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -105.000 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1164.208697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.811117 (E_RNA) where: Base-Base interactions energy: -837.613 where: short stacking energy: -328.075 Base-Backbone interact. energy: -1.208 local terms energy: -327.990211 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1141.387731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.387731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.463879 (E_RNA) where: Base-Base interactions energy: -811.709 where: short stacking energy: -341.031 Base-Backbone interact. energy: -1.467 local terms energy: -331.288108 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -100.033 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1070.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.218472 (E_RNA) where: Base-Base interactions energy: -773.037 where: short stacking energy: -283.317 Base-Backbone interact. energy: 1.000 local terms energy: -301.181408 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -87.868 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1064.333720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.333720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.355034 (E_RNA) where: Base-Base interactions energy: -764.109 where: short stacking energy: -312.538 Base-Backbone interact. energy: -0.904 local terms energy: -304.341613 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1354.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.297767 (E_RNA) where: Base-Base interactions energy: -960.353 where: short stacking energy: -400.790 Base-Backbone interact. energy: -1.294 local terms energy: -394.650829 where: bonds (distance) C4'-P energy: -65.742 bonds (distance) P-C4' energy: -72.954 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -121.614 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1334.831528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.831528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.826662 (E_RNA) where: Base-Base interactions energy: -960.333 where: short stacking energy: -393.874 Base-Backbone interact. energy: -1.415 local terms energy: -375.079021 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -79.589 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -115.956 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1274.881679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.881679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.327664 (E_RNA) where: Base-Base interactions energy: -901.847 where: short stacking energy: -375.819 Base-Backbone interact. energy: 0.168 local terms energy: -375.111244 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -114.068 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1230.977033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.977033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.970028 (E_RNA) where: Base-Base interactions energy: -880.126 where: short stacking energy: -354.460 Base-Backbone interact. energy: -0.479 local terms energy: -351.365377 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -111.609 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1229.806256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.806256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.478467 (E_RNA) where: Base-Base interactions energy: -867.129 where: short stacking energy: -357.960 Base-Backbone interact. energy: -0.512 local terms energy: -364.837697 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -114.440 Dist. restrs. and SS energy: 2.672 (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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1235.497027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.497027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.809214 (E_RNA) where: Base-Base interactions energy: -888.416 where: short stacking energy: -350.470 Base-Backbone interact. energy: -0.347 local terms energy: -349.046103 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -109.877 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1162.007078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.007078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.814099 (E_RNA) where: Base-Base interactions energy: -834.511 where: short stacking energy: -340.954 Base-Backbone interact. energy: -0.356 local terms energy: -329.946369 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -102.116 Dist. restrs. and SS energy: 2.807 (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: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1103.172338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.172338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.950915 (E_RNA) where: Base-Base interactions energy: -816.571 where: short stacking energy: -321.139 Base-Backbone interact. energy: -0.773 local terms energy: -288.607243 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: 2.779 (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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1088.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.297909 (E_RNA) where: Base-Base interactions energy: -772.707 where: short stacking energy: -287.746 Base-Backbone interact. energy: 2.766 local terms energy: -322.356940 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -75.999 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -89.797 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1056.245442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.245442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.946024 (E_RNA) where: Base-Base interactions energy: -766.019 where: short stacking energy: -310.331 Base-Backbone interact. energy: -1.131 local terms energy: -291.796596 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -90.428 Dist. restrs. and SS energy: 2.701 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1347.183135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.183135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.534074 (E_RNA) where: Base-Base interactions energy: -958.500 where: short stacking energy: -403.199 Base-Backbone interact. energy: -0.541 local terms energy: -389.493109 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -65.187 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -122.629 Dist. restrs. and SS energy: 1.351 (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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1362.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.532890 (E_RNA) where: Base-Base interactions energy: -974.929 where: short stacking energy: -411.145 Base-Backbone interact. energy: -1.448 local terms energy: -388.155836 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -86.081 flat angles P-C4'-P energy: -54.940 tors. eta vs tors. theta energy: -122.738 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1280.063543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.063543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.531453 (E_RNA) where: Base-Base interactions energy: -907.777 where: short stacking energy: -381.765 Base-Backbone interact. energy: -0.678 local terms energy: -373.076519 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -56.148 tors. eta vs tors. theta energy: -119.195 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1241.868307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.868307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.081397 (E_RNA) where: Base-Base interactions energy: -889.879 where: short stacking energy: -375.634 Base-Backbone interact. energy: -0.109 local terms energy: -354.093534 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -74.119 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -115.275 Dist. restrs. and SS energy: 2.213 (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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1223.993110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.993110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.083203 (E_RNA) where: Base-Base interactions energy: -856.272 where: short stacking energy: -351.610 Base-Backbone interact. energy: -0.178 local terms energy: -369.632459 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -110.235 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1231.022864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.022864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.476622 (E_RNA) where: Base-Base interactions energy: -866.706 where: short stacking energy: -348.539 Base-Backbone interact. energy: -0.371 local terms energy: -366.400074 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -73.568 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -113.334 Dist. restrs. and SS energy: 2.454 (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: 151 Temperature: 1.200000 Total energy: -1166.181946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.181946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.282620 (E_RNA) where: Base-Base interactions energy: -834.582 where: short stacking energy: -331.307 Base-Backbone interact. energy: -0.368 local terms energy: -332.332450 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -98.732 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1097.177852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.177852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.243391 (E_RNA) where: Base-Base interactions energy: -771.824 where: short stacking energy: -322.435 Base-Backbone interact. energy: -1.891 local terms energy: -328.528220 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1114.878660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.878660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.616443 (E_RNA) where: Base-Base interactions energy: -810.262 where: short stacking energy: -329.162 Base-Backbone interact. energy: -1.015 local terms energy: -308.339635 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -92.490 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1021.591874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.591874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.734253 (E_RNA) where: Base-Base interactions energy: -734.431 where: short stacking energy: -291.582 Base-Backbone interact. energy: -0.129 local terms energy: -289.174249 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -63.216 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -84.930 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1355.292803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.292803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.660716 (E_RNA) where: Base-Base interactions energy: -962.056 where: short stacking energy: -380.048 Base-Backbone interact. energy: -0.712 local terms energy: -394.893020 where: bonds (distance) C4'-P energy: -73.682 bonds (distance) P-C4' energy: -73.877 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -110.987 Dist. restrs. and SS energy: 2.368 (S_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: 152 Temperature: 0.950000 Total energy: -1312.823561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.823561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.079853 (E_RNA) where: Base-Base interactions energy: -918.660 where: short stacking energy: -377.853 Base-Backbone interact. energy: 0.008 local terms energy: -395.427763 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -74.274 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -117.416 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1286.804510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.804510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.556410 (E_RNA) where: Base-Base interactions energy: -906.808 where: short stacking energy: -372.882 Base-Backbone interact. energy: -0.917 local terms energy: -380.831272 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -116.263 Dist. restrs. and SS energy: 1.752 (S_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: -1231.949647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.949647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.894553 (E_RNA) where: Base-Base interactions energy: -872.734 where: short stacking energy: -348.272 Base-Backbone interact. energy: -0.850 local terms energy: -360.310707 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -78.064 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -103.065 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1211.130728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.130728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.392678 (E_RNA) where: Base-Base interactions energy: -859.940 where: short stacking energy: -347.273 Base-Backbone interact. energy: -1.676 local terms energy: -353.777000 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -109.380 Dist. restrs. and SS energy: 4.262 (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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1227.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.488988 (E_RNA) where: Base-Base interactions energy: -894.800 where: short stacking energy: -366.819 Base-Backbone interact. energy: -0.495 local terms energy: -334.194753 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -113.370 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1170.942644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.942644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.403920 (E_RNA) where: Base-Base interactions energy: -840.889 where: short stacking energy: -341.588 Base-Backbone interact. energy: -0.822 local terms energy: -331.692750 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -104.035 Dist. restrs. and SS energy: 2.461 (S_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: 152 Temperature: 1.250000 Total energy: -1135.034748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.034748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.051889 (E_RNA) where: Base-Base interactions energy: -809.662 where: short stacking energy: -326.804 Base-Backbone interact. energy: 6.271 local terms energy: -332.660983 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -102.110 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1109.156078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.156078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.793846 (E_RNA) where: Base-Base interactions energy: -767.626 where: short stacking energy: -311.759 Base-Backbone interact. energy: -1.200 local terms energy: -341.967271 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -71.640 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1015.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.321074 (E_RNA) where: Base-Base interactions energy: -737.114 where: short stacking energy: -282.065 Base-Backbone interact. energy: -0.972 local terms energy: -281.235014 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -77.355 Dist. restrs. and SS energy: 3.879 (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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1346.800404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.800404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.891871 (E_RNA) where: Base-Base interactions energy: -963.098 where: short stacking energy: -390.407 Base-Backbone interact. energy: -1.558 local terms energy: -384.235793 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -80.756 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -114.954 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1302.686033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.686033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.063738 (E_RNA) where: Base-Base interactions energy: -904.114 where: short stacking energy: -382.873 Base-Backbone interact. energy: -0.258 local terms energy: -399.691663 where: bonds (distance) C4'-P energy: -78.574 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -115.823 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1277.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.179740 (E_RNA) where: Base-Base interactions energy: -910.959 where: short stacking energy: -368.298 Base-Backbone interact. energy: -1.338 local terms energy: -366.882761 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -113.754 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1239.518667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.518667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.443178 (E_RNA) where: Base-Base interactions energy: -875.417 where: short stacking energy: -360.672 Base-Backbone interact. energy: -0.493 local terms energy: -365.532592 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -106.758 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1214.922558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.922558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.472395 (E_RNA) where: Base-Base interactions energy: -855.232 where: short stacking energy: -339.042 Base-Backbone interact. energy: -0.733 local terms energy: -360.507493 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -107.154 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: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1206.400454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.400454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.326773 (E_RNA) where: Base-Base interactions energy: -873.061 where: short stacking energy: -348.867 Base-Backbone interact. energy: -0.461 local terms energy: -334.805493 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1174.246057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.246057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.652107 (E_RNA) where: Base-Base interactions energy: -825.945 where: short stacking energy: -350.090 Base-Backbone interact. energy: -1.401 local terms energy: -349.306476 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -48.956 tors. eta vs tors. theta energy: -102.511 Dist. restrs. and SS energy: 2.406 (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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1110.028253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.028253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.993282 (E_RNA) where: Base-Base interactions energy: -786.239 where: short stacking energy: -300.847 Base-Backbone interact. energy: -0.823 local terms energy: -324.930940 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -91.029 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1069.558819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.558819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.685712 (E_RNA) where: Base-Base interactions energy: -767.413 where: short stacking energy: -296.781 Base-Backbone interact. energy: -0.631 local terms energy: -304.641539 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -100.666 Dist. restrs. and SS energy: 3.127 (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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1021.205108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.205108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.395713 (E_RNA) where: Base-Base interactions energy: -731.346 where: short stacking energy: -290.847 Base-Backbone interact. energy: -0.571 local terms energy: -293.478400 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: 4.191 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1361.638856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.638856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.407712 (E_RNA) where: Base-Base interactions energy: -978.290 where: short stacking energy: -385.725 Base-Backbone interact. energy: 1.785 local terms energy: -386.902628 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -114.870 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1275.612629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.612629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.445418 (E_RNA) where: Base-Base interactions energy: -904.250 where: short stacking energy: -381.013 Base-Backbone interact. energy: 0.304 local terms energy: -373.499350 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -112.632 Dist. restrs. and SS energy: 1.833 (S_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: 154 Temperature: 1.000000 Total energy: -1292.328514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.328514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.068058 (E_RNA) where: Base-Base interactions energy: -921.486 where: short stacking energy: -390.767 Base-Backbone interact. energy: -0.853 local terms energy: -371.729521 where: bonds (distance) C4'-P energy: -66.098 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -117.983 Dist. restrs. and SS energy: 1.740 (S_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: 154 Temperature: 1.050000 Total energy: -1219.432095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.432095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.489625 (E_RNA) where: Base-Base interactions energy: -871.816 where: short stacking energy: -351.724 Base-Backbone interact. energy: -0.119 local terms energy: -349.554665 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -105.125 Dist. restrs. and SS energy: 2.058 (S_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: 154 Temperature: 1.100000 Total energy: -1244.795418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.795418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.437423 (E_RNA) where: Base-Base interactions energy: -896.584 where: short stacking energy: -360.525 Base-Backbone interact. energy: -0.280 local terms energy: -350.574074 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -108.848 Dist. restrs. and SS energy: 2.642 (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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1175.251042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.251042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.692875 (E_RNA) where: Base-Base interactions energy: -825.824 where: short stacking energy: -330.353 Base-Backbone interact. energy: -2.110 local terms energy: -349.758743 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -81.869 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1153.986341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.986341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.913490 (E_RNA) where: Base-Base interactions energy: -837.226 where: short stacking energy: -338.083 Base-Backbone interact. energy: 2.191 local terms energy: -320.878634 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -100.403 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1127.882664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.882664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.127939 (E_RNA) where: Base-Base interactions energy: -814.392 where: short stacking energy: -330.236 Base-Backbone interact. energy: -1.373 local terms energy: -314.363183 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -91.198 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1113.849434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.849434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.826888 (E_RNA) where: Base-Base interactions energy: -802.275 where: short stacking energy: -307.265 Base-Backbone interact. energy: -0.454 local terms energy: -313.097831 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -97.009 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1043.424556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.424556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.140046 (E_RNA) where: Base-Base interactions energy: -767.060 where: short stacking energy: -284.671 Base-Backbone interact. energy: -1.892 local terms energy: -280.188069 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1346.605592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.605592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.381719 (E_RNA) where: Base-Base interactions energy: -962.764 where: short stacking energy: -374.997 Base-Backbone interact. energy: 0.890 local terms energy: -386.508351 where: bonds (distance) C4'-P energy: -68.600 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -116.378 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1321.993003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.993003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.051506 (E_RNA) where: Base-Base interactions energy: -937.891 where: short stacking energy: -395.332 Base-Backbone interact. energy: -0.326 local terms energy: -385.834164 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -118.082 Dist. restrs. and SS energy: 2.059 (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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1285.800138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.800138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.822939 (E_RNA) where: Base-Base interactions energy: -900.509 where: short stacking energy: -372.664 Base-Backbone interact. energy: -0.347 local terms energy: -385.966531 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -75.096 flat angles P-C4'-P energy: -60.198 tors. eta vs tors. theta energy: -113.500 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1246.655057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.655057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.816633 (E_RNA) where: Base-Base interactions energy: -884.625 where: short stacking energy: -339.511 Base-Backbone interact. energy: -1.421 local terms energy: -361.771449 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -110.150 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1215.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.358095 (E_RNA) where: Base-Base interactions energy: -867.484 where: short stacking energy: -359.224 Base-Backbone interact. energy: -0.569 local terms energy: -349.304822 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -111.748 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1183.712342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.712342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.415389 (E_RNA) where: Base-Base interactions energy: -832.790 where: short stacking energy: -334.235 Base-Backbone interact. energy: -0.166 local terms energy: -351.458877 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -63.544 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -106.265 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1174.280686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.280686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.636049 (E_RNA) where: Base-Base interactions energy: -825.544 where: short stacking energy: -320.632 Base-Backbone interact. energy: -0.721 local terms energy: -350.371488 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -103.089 Dist. restrs. and SS energy: 2.355 (S_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: 155 Temperature: 1.250000 Total energy: -1115.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.823558 (E_RNA) where: Base-Base interactions energy: -781.678 where: short stacking energy: -322.715 Base-Backbone interact. energy: -0.201 local terms energy: -337.944541 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -99.101 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1097.755096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.755096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.667165 (E_RNA) where: Base-Base interactions energy: -799.546 where: short stacking energy: -319.511 Base-Backbone interact. energy: -0.203 local terms energy: -299.917821 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -95.732 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1011.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.704711 (E_RNA) where: Base-Base interactions energy: -744.919 where: short stacking energy: -266.728 Base-Backbone interact. energy: 2.273 local terms energy: -273.059141 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1347.047639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.047639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.967966 (E_RNA) where: Base-Base interactions energy: -966.674 where: short stacking energy: -382.404 Base-Backbone interact. energy: -1.307 local terms energy: -379.986871 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -112.924 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1318.704834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.704834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.293746 (E_RNA) where: Base-Base interactions energy: -936.874 where: short stacking energy: -393.074 Base-Backbone interact. energy: -0.424 local terms energy: -383.995624 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -64.393 flat angles C4'-P-C4' energy: -84.724 flat angles P-C4'-P energy: -58.908 tors. eta vs tors. theta energy: -115.910 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1286.117618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.117618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.102801 (E_RNA) where: Base-Base interactions energy: -904.733 where: short stacking energy: -368.022 Base-Backbone interact. energy: -0.459 local terms energy: -381.910846 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -70.405 flat angles C4'-P-C4' energy: -77.024 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -109.366 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1266.919010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.919010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.324079 (E_RNA) where: Base-Base interactions energy: -908.508 where: short stacking energy: -386.732 Base-Backbone interact. energy: -0.475 local terms energy: -359.340481 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -111.697 Dist. restrs. and SS energy: 1.405 (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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1223.505195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.505195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.598654 (E_RNA) where: Base-Base interactions energy: -859.642 where: short stacking energy: -353.691 Base-Backbone interact. energy: -0.478 local terms energy: -365.479094 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -59.913 tors. eta vs tors. theta energy: -107.043 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. 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: -1178.444418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.444418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.805927 (E_RNA) where: Base-Base interactions energy: -840.447 where: short stacking energy: -344.608 Base-Backbone interact. energy: -0.895 local terms energy: -338.463576 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -100.453 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1156.601463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.601463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.387200 (E_RNA) where: Base-Base interactions energy: -816.314 where: short stacking energy: -318.547 Base-Backbone interact. energy: -1.138 local terms energy: -341.935367 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -95.284 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1107.588276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.588276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.483000 (E_RNA) where: Base-Base interactions energy: -798.509 where: short stacking energy: -308.249 Base-Backbone interact. energy: 0.344 local terms energy: -311.318125 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1067.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.650337 (E_RNA) where: Base-Base interactions energy: -777.180 where: short stacking energy: -311.734 Base-Backbone interact. energy: -0.175 local terms energy: -292.295830 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -102.223 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1042.944724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.944724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.675411 (E_RNA) where: Base-Base interactions energy: -759.573 where: short stacking energy: -314.960 Base-Backbone interact. energy: -1.288 local terms energy: -290.643293 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1347.464492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.464492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.291947 (E_RNA) where: Base-Base interactions energy: -964.756 where: short stacking energy: -383.422 Base-Backbone interact. energy: -2.425 local terms energy: -382.110578 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -72.588 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -114.719 Dist. restrs. and SS energy: 1.827 (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: 157 Temperature: 0.950000 Total energy: -1311.557686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.557686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.558774 (E_RNA) where: Base-Base interactions energy: -941.459 where: short stacking energy: -386.336 Base-Backbone interact. energy: -0.640 local terms energy: -371.459584 where: bonds (distance) C4'-P energy: -63.099 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -118.668 Dist. restrs. and SS energy: 2.001 (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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1291.943616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.943616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.384685 (E_RNA) where: Base-Base interactions energy: -915.480 where: short stacking energy: -376.275 Base-Backbone interact. energy: -0.844 local terms energy: -378.060866 where: bonds (distance) C4'-P energy: -64.165 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -80.668 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -110.057 Dist. restrs. and SS energy: 2.441 (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: 157 Temperature: 1.050000 Total energy: -1249.419351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.419351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.561052 (E_RNA) where: Base-Base interactions energy: -886.477 where: short stacking energy: -363.586 Base-Backbone interact. energy: -0.280 local terms energy: -363.804363 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -80.484 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -111.181 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1200.947290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.947290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.130689 (E_RNA) where: Base-Base interactions energy: -848.876 where: short stacking energy: -342.179 Base-Backbone interact. energy: -0.533 local terms energy: -352.721653 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -78.020 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -102.190 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1199.686332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.686332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.750981 (E_RNA) where: Base-Base interactions energy: -858.953 where: short stacking energy: -355.399 Base-Backbone interact. energy: -0.859 local terms energy: -341.938636 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -107.508 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1185.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.588127 (E_RNA) where: Base-Base interactions energy: -842.672 where: short stacking energy: -344.228 Base-Backbone interact. energy: -0.153 local terms energy: -346.763670 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -70.770 flat angles P-C4'-P energy: -54.004 tors. eta vs tors. theta energy: -107.568 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1109.494400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.494400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.461159 (E_RNA) where: Base-Base interactions energy: -822.495 where: short stacking energy: -332.714 Base-Backbone interact. energy: 1.033 local terms energy: -290.999691 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1063.071764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.071764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.533692 (E_RNA) where: Base-Base interactions energy: -753.526 where: short stacking energy: -291.502 Base-Backbone interact. energy: 1.803 local terms energy: -311.810283 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -86.437 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1009.025767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.025767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.598465 (E_RNA) where: Base-Base interactions energy: -734.230 where: short stacking energy: -294.239 Base-Backbone interact. energy: 1.625 local terms energy: -280.993303 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -83.070 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1364.994299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.994299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.213418 (E_RNA) where: Base-Base interactions energy: -981.322 where: short stacking energy: -379.786 Base-Backbone interact. energy: 0.114 local terms energy: -386.005778 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -108.084 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1320.593489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.593489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.023767 (E_RNA) where: Base-Base interactions energy: -932.858 where: short stacking energy: -393.966 Base-Backbone interact. energy: -0.639 local terms energy: -389.526971 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -122.464 Dist. restrs. and SS energy: 2.430 (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: 158 Temperature: 1.000000 Total energy: -1264.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.078394 (E_RNA) where: Base-Base interactions energy: -888.195 where: short stacking energy: -367.590 Base-Backbone interact. energy: -2.275 local terms energy: -375.608740 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -79.628 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -113.772 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1245.470117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.470117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.162575 (E_RNA) where: Base-Base interactions energy: -889.469 where: short stacking energy: -359.309 Base-Backbone interact. energy: -1.415 local terms energy: -355.279042 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -112.780 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1199.112164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.112164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.110819 (E_RNA) where: Base-Base interactions energy: -852.662 where: short stacking energy: -337.969 Base-Backbone interact. energy: -0.507 local terms energy: -347.941933 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -102.717 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1189.683784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.683784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.754661 (E_RNA) where: Base-Base interactions energy: -843.055 where: short stacking energy: -360.103 Base-Backbone interact. energy: 0.612 local terms energy: -349.311230 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -108.516 Dist. restrs. and SS energy: 2.071 (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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1165.939216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.939216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.262522 (E_RNA) where: Base-Base interactions energy: -854.154 where: short stacking energy: -344.113 Base-Backbone interact. energy: -0.326 local terms energy: -312.782401 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -107.028 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1101.583434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.583434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.295314 (E_RNA) where: Base-Base interactions energy: -797.682 where: short stacking energy: -324.234 Base-Backbone interact. energy: -0.173 local terms energy: -306.440537 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -94.122 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1096.542411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.542411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.374786 (E_RNA) where: Base-Base interactions energy: -795.307 where: short stacking energy: -326.579 Base-Backbone interact. energy: 1.984 local terms energy: -304.051644 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -95.976 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1020.048652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.048652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.334416 (E_RNA) where: Base-Base interactions energy: -748.216 where: short stacking energy: -296.115 Base-Backbone interact. energy: 3.829 local terms energy: -278.948015 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1329.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.216799 (E_RNA) where: Base-Base interactions energy: -948.958 where: short stacking energy: -386.697 Base-Backbone interact. energy: 0.435 local terms energy: -382.693632 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -111.030 Dist. restrs. and SS energy: 1.827 (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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1301.149676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.149676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.052335 (E_RNA) where: Base-Base interactions energy: -919.990 where: short stacking energy: -375.991 Base-Backbone interact. energy: 3.408 local terms energy: -386.470689 where: bonds (distance) C4'-P energy: -67.651 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -74.171 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -122.189 Dist. restrs. and SS energy: 1.903 (S_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: 159 Temperature: 1.000000 Total energy: -1306.111384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.111384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.955651 (E_RNA) where: Base-Base interactions energy: -928.792 where: short stacking energy: -376.417 Base-Backbone interact. energy: -1.562 local terms energy: -378.601556 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -118.936 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1248.457211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.457211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.905697 (E_RNA) where: Base-Base interactions energy: -911.557 where: short stacking energy: -368.134 Base-Backbone interact. energy: -0.349 local terms energy: -337.999801 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -104.043 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1219.781291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.781291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.297692 (E_RNA) where: Base-Base interactions energy: -854.180 where: short stacking energy: -360.658 Base-Backbone interact. energy: -0.338 local terms energy: -367.779384 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -71.447 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -116.400 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1193.707499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.707499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.844997 (E_RNA) where: Base-Base interactions energy: -857.062 where: short stacking energy: -356.766 Base-Backbone interact. energy: -1.184 local terms energy: -337.598333 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -105.071 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1133.439814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.439814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.414125 (E_RNA) where: Base-Base interactions energy: -805.783 where: short stacking energy: -334.662 Base-Backbone interact. energy: -0.258 local terms energy: -329.373641 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -92.901 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1126.217711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.217711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.118119 (E_RNA) where: Base-Base interactions energy: -817.141 where: short stacking energy: -336.070 Base-Backbone interact. energy: -0.140 local terms energy: -310.837038 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1075.068574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.068574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.572190 (E_RNA) where: Base-Base interactions energy: -756.506 where: short stacking energy: -297.276 Base-Backbone interact. energy: -0.847 local terms energy: -320.219381 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -73.898 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -95.585 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1020.531950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.531950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.986955 (E_RNA) where: Base-Base interactions energy: -736.376 where: short stacking energy: -295.590 Base-Backbone interact. energy: 2.827 local terms energy: -288.437294 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -84.314 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1357.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.755336 (E_RNA) where: Base-Base interactions energy: -977.222 where: short stacking energy: -393.877 Base-Backbone interact. energy: -0.335 local terms energy: -382.198259 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -68.326 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -119.093 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1281.608932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.608932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.159576 (E_RNA) where: Base-Base interactions energy: -907.022 where: short stacking energy: -369.960 Base-Backbone interact. energy: -1.129 local terms energy: -375.009429 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -67.018 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -113.541 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1296.297305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.297305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.279975 (E_RNA) where: Base-Base interactions energy: -908.881 where: short stacking energy: -367.488 Base-Backbone interact. energy: -0.336 local terms energy: -389.063583 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -83.662 flat angles P-C4'-P energy: -58.397 tors. eta vs tors. theta energy: -117.331 Dist. restrs. and SS energy: 1.983 (S_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: -1247.661219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.994642 (E_RNA) where: Base-Base interactions energy: -887.877 where: short stacking energy: -359.212 Base-Backbone interact. energy: -0.570 local terms energy: -360.548238 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -108.227 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1232.650506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.650506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.118914 (E_RNA) where: Base-Base interactions energy: -882.055 where: short stacking energy: -348.807 Base-Backbone interact. energy: -0.342 local terms energy: -351.721641 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -102.532 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1198.034533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.034533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.623397 (E_RNA) where: Base-Base interactions energy: -863.492 where: short stacking energy: -361.105 Base-Backbone interact. energy: -0.521 local terms energy: -336.610867 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -107.636 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1165.647913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.647913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.587502 (E_RNA) where: Base-Base interactions energy: -821.083 where: short stacking energy: -349.212 Base-Backbone interact. energy: -0.779 local terms energy: -345.726356 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1152.062295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.890851 (E_RNA) where: Base-Base interactions energy: -820.280 where: short stacking energy: -337.232 Base-Backbone interact. energy: 0.666 local terms energy: -334.276720 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -105.200 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1082.134639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.134639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.890803 (E_RNA) where: Base-Base interactions energy: -790.092 where: short stacking energy: -323.703 Base-Backbone interact. energy: 0.249 local terms energy: -294.047496 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -98.100 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -974.596961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.596961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.007471 (E_RNA) where: Base-Base interactions energy: -713.253 where: short stacking energy: -272.762 Base-Backbone interact. energy: 0.783 local terms energy: -267.537322 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1339.051257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.051257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.399153 (E_RNA) where: Base-Base interactions energy: -974.490 where: short stacking energy: -394.924 Base-Backbone interact. energy: 0.755 local terms energy: -366.664878 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -114.021 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1298.394943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.394943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.179637 (E_RNA) where: Base-Base interactions energy: -919.004 where: short stacking energy: -377.391 Base-Backbone interact. energy: -0.800 local terms energy: -380.375362 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -78.740 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -116.922 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1274.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.436771 (E_RNA) where: Base-Base interactions energy: -901.217 where: short stacking energy: -376.212 Base-Backbone interact. energy: -0.574 local terms energy: -374.645719 where: bonds (distance) C4'-P energy: -64.165 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -114.684 Dist. restrs. and SS energy: 2.436 (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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1272.440490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.213919 (E_RNA) where: Base-Base interactions energy: -910.827 where: short stacking energy: -381.158 Base-Backbone interact. energy: -3.213 local terms energy: -361.173371 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -111.805 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1219.387359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.387359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.687201 (E_RNA) where: Base-Base interactions energy: -868.401 where: short stacking energy: -339.865 Base-Backbone interact. energy: -1.461 local terms energy: -351.825259 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -97.912 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1172.788365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.788365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.545055 (E_RNA) where: Base-Base interactions energy: -844.381 where: short stacking energy: -337.505 Base-Backbone interact. energy: 0.553 local terms energy: -331.214637 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -97.439 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1163.747344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.747344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.484780 (E_RNA) where: Base-Base interactions energy: -840.075 where: short stacking energy: -334.626 Base-Backbone interact. energy: -0.946 local terms energy: -325.463989 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1136.109119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.109119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.990719 (E_RNA) where: Base-Base interactions energy: -809.123 where: short stacking energy: -327.010 Base-Backbone interact. energy: 0.399 local terms energy: -330.267073 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1100.780362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.780362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.087062 (E_RNA) where: Base-Base interactions energy: -789.397 where: short stacking energy: -319.433 Base-Backbone interact. energy: -0.016 local terms energy: -313.673694 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -98.167 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: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -967.441647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.441647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.034439 (E_RNA) where: Base-Base interactions energy: -708.080 where: short stacking energy: -274.134 Base-Backbone interact. energy: 1.453 local terms energy: -264.407351 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -73.001 Dist. restrs. and SS energy: 3.593 (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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1343.770751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.770751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.977093 (E_RNA) where: Base-Base interactions energy: -966.277 where: short stacking energy: -392.887 Base-Backbone interact. energy: -1.346 local terms energy: -378.354435 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -118.198 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1317.175537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.175537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.946879 (E_RNA) where: Base-Base interactions energy: -933.848 where: short stacking energy: -400.710 Base-Backbone interact. energy: -0.671 local terms energy: -384.427907 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -75.635 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -117.389 Dist. restrs. and SS energy: 1.771 (S_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: 162 Temperature: 1.000000 Total energy: -1288.663472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.663472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.491789 (E_RNA) where: Base-Base interactions energy: -910.864 where: short stacking energy: -374.474 Base-Backbone interact. energy: -0.764 local terms energy: -378.863172 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -77.116 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -111.589 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1244.809217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.809217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.747643 (E_RNA) where: Base-Base interactions energy: -882.792 where: short stacking energy: -372.303 Base-Backbone interact. energy: -0.929 local terms energy: -364.026197 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -109.024 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: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1215.805664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.805664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.966653 (E_RNA) where: Base-Base interactions energy: -869.713 where: short stacking energy: -363.942 Base-Backbone interact. energy: 1.718 local terms energy: -349.971732 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -67.148 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1163.951383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.951383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.627020 (E_RNA) where: Base-Base interactions energy: -828.751 where: short stacking energy: -332.892 Base-Backbone interact. energy: -0.471 local terms energy: -337.404805 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -72.693 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1158.280451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.280451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.934180 (E_RNA) where: Base-Base interactions energy: -835.424 where: short stacking energy: -350.854 Base-Backbone interact. energy: 1.456 local terms energy: -325.965582 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -102.412 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1155.118778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.118778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.300431 (E_RNA) where: Base-Base interactions energy: -812.820 where: short stacking energy: -321.728 Base-Backbone interact. energy: -0.769 local terms energy: -343.711266 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -96.422 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1120.141851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.141851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.388688 (E_RNA) where: Base-Base interactions energy: -799.442 where: short stacking energy: -314.969 Base-Backbone interact. energy: -0.290 local terms energy: -324.656675 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -99.550 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1013.251066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.251066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.110045 (E_RNA) where: Base-Base interactions energy: -732.112 where: short stacking energy: -296.255 Base-Backbone interact. energy: 2.359 local terms energy: -287.356842 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -83.563 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1344.048869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.048869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.764472 (E_RNA) where: Base-Base interactions energy: -969.097 where: short stacking energy: -401.990 Base-Backbone interact. energy: -0.814 local terms energy: -375.853569 where: bonds (distance) C4'-P energy: -70.424 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -115.055 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1316.398487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.398487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.445143 (E_RNA) where: Base-Base interactions energy: -939.672 where: short stacking energy: -377.786 Base-Backbone interact. energy: -0.199 local terms energy: -377.573460 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -76.705 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -121.378 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1270.622231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.622231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.213997 (E_RNA) where: Base-Base interactions energy: -893.589 where: short stacking energy: -365.230 Base-Backbone interact. energy: -0.390 local terms energy: -378.234849 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -68.283 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -109.899 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1217.712089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.748940 (E_RNA) where: Base-Base interactions energy: -873.487 where: short stacking energy: -369.307 Base-Backbone interact. energy: 1.119 local terms energy: -346.380588 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1229.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.861361 (E_RNA) where: Base-Base interactions energy: -872.436 where: short stacking energy: -364.131 Base-Backbone interact. energy: -0.473 local terms energy: -359.953079 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -75.174 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -107.688 Dist. restrs. and SS energy: 3.410 (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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1187.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.968663 (E_RNA) where: Base-Base interactions energy: -840.862 where: short stacking energy: -340.253 Base-Backbone interact. energy: -1.346 local terms energy: -347.761091 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1136.623834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.623834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.290585 (E_RNA) where: Base-Base interactions energy: -792.796 where: short stacking energy: -338.866 Base-Backbone interact. energy: 0.649 local terms energy: -347.143615 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -67.487 flat angles C4'-P-C4' energy: -82.409 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -98.767 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1128.096417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.096417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.251799 (E_RNA) where: Base-Base interactions energy: -806.178 where: short stacking energy: -328.888 Base-Backbone interact. energy: -0.261 local terms energy: -323.813040 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -106.116 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1094.705450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.705450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.341654 (E_RNA) where: Base-Base interactions energy: -788.517 where: short stacking energy: -312.760 Base-Backbone interact. energy: -1.026 local terms energy: -306.798896 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -89.500 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -994.104603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.104603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.150294 (E_RNA) where: Base-Base interactions energy: -711.964 where: short stacking energy: -266.368 Base-Backbone interact. energy: 0.462 local terms energy: -289.026837 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -79.039 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1366.953252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.953252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.153574 (E_RNA) where: Base-Base interactions energy: -972.116 where: short stacking energy: -396.602 Base-Backbone interact. energy: -0.799 local terms energy: -395.238823 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -116.648 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1321.762067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.762067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.551818 (E_RNA) where: Base-Base interactions energy: -936.730 where: short stacking energy: -393.148 Base-Backbone interact. energy: -0.990 local terms energy: -385.831636 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -78.165 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -122.976 Dist. restrs. and SS energy: 1.790 (S_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: 164 Temperature: 1.000000 Total energy: -1290.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.931233 (E_RNA) where: Base-Base interactions energy: -932.005 where: short stacking energy: -381.454 Base-Backbone interact. energy: -1.915 local terms energy: -359.011629 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -111.416 Dist. restrs. and SS energy: 2.557 (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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1225.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.767993 (E_RNA) where: Base-Base interactions energy: -878.217 where: short stacking energy: -371.434 Base-Backbone interact. energy: -0.095 local terms energy: -349.455842 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -107.906 Dist. restrs. and SS energy: 2.055 (S_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: 164 Temperature: 1.100000 Total energy: -1205.854731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.829456 (E_RNA) where: Base-Base interactions energy: -851.012 where: short stacking energy: -343.083 Base-Backbone interact. energy: -0.057 local terms energy: -355.759879 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -110.495 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1177.246346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.246346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.040735 (E_RNA) where: Base-Base interactions energy: -851.793 where: short stacking energy: -353.799 Base-Backbone interact. energy: -1.269 local terms energy: -325.978119 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -98.750 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1160.855519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.855519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.955868 (E_RNA) where: Base-Base interactions energy: -850.618 where: short stacking energy: -334.648 Base-Backbone interact. energy: -1.041 local terms energy: -312.296624 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -104.169 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1140.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.243731 (E_RNA) where: Base-Base interactions energy: -811.655 where: short stacking energy: -336.341 Base-Backbone interact. energy: -0.254 local terms energy: -330.335357 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -104.562 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1115.338114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.338114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.784577 (E_RNA) where: Base-Base interactions energy: -780.290 where: short stacking energy: -320.450 Base-Backbone interact. energy: -0.532 local terms energy: -336.962270 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -64.766 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -92.592 Dist. restrs. and SS energy: 2.446 (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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1010.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.870541 (E_RNA) where: Base-Base interactions energy: -760.142 where: short stacking energy: -294.927 Base-Backbone interact. energy: 0.370 local terms energy: -256.097704 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: 5.029 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1358.151902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.151902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.511398 (E_RNA) where: Base-Base interactions energy: -974.126 where: short stacking energy: -390.364 Base-Backbone interact. energy: -1.211 local terms energy: -385.174350 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -62.856 tors. eta vs tors. theta energy: -115.507 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1310.893242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.893242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.184207 (E_RNA) where: Base-Base interactions energy: -937.686 where: short stacking energy: -374.141 Base-Backbone interact. energy: -2.190 local terms energy: -372.307901 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -113.843 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: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1298.932311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.932311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.359259 (E_RNA) where: Base-Base interactions energy: -935.308 where: short stacking energy: -379.740 Base-Backbone interact. energy: -0.180 local terms energy: -366.871861 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -114.765 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1228.332046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.332046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.257058 (E_RNA) where: Base-Base interactions energy: -868.361 where: short stacking energy: -363.541 Base-Backbone interact. energy: -0.271 local terms energy: -361.625605 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -57.583 tors. eta vs tors. theta energy: -112.516 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1221.794861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.794861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.462196 (E_RNA) where: Base-Base interactions energy: -872.941 where: short stacking energy: -355.838 Base-Backbone interact. energy: -0.693 local terms energy: -349.828635 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -107.624 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1177.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.567969 (E_RNA) where: Base-Base interactions energy: -838.298 where: short stacking energy: -343.706 Base-Backbone interact. energy: 1.087 local terms energy: -343.357571 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -104.722 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1142.118844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.118844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.317502 (E_RNA) where: Base-Base interactions energy: -813.329 where: short stacking energy: -330.947 Base-Backbone interact. energy: 0.936 local terms energy: -333.924659 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -91.321 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1151.496107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.683928 (E_RNA) where: Base-Base interactions energy: -819.530 where: short stacking energy: -346.143 Base-Backbone interact. energy: -0.968 local terms energy: -332.185365 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -109.723 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1112.727666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.727666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.424992 (E_RNA) where: Base-Base interactions energy: -805.445 where: short stacking energy: -322.736 Base-Backbone interact. energy: -0.550 local terms energy: -309.429719 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -100.196 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1041.871852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.871852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.892821 (E_RNA) where: Base-Base interactions energy: -759.301 where: short stacking energy: -313.326 Base-Backbone interact. energy: 2.901 local terms energy: -289.492244 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -87.908 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1356.132234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.132234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.676221 (E_RNA) where: Base-Base interactions energy: -975.580 where: short stacking energy: -388.912 Base-Backbone interact. energy: -1.629 local terms energy: -380.467706 where: bonds (distance) C4'-P energy: -73.986 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -113.631 Dist. restrs. and SS energy: 1.544 (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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1314.669289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.669289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.488080 (E_RNA) where: Base-Base interactions energy: -943.375 where: short stacking energy: -380.088 Base-Backbone interact. energy: -0.283 local terms energy: -372.830175 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -105.112 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1286.430797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.430797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.834119 (E_RNA) where: Base-Base interactions energy: -916.851 where: short stacking energy: -370.506 Base-Backbone interact. energy: -1.208 local terms energy: -370.775439 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -81.521 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -114.126 Dist. restrs. and SS energy: 2.403 (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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1210.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.825177 (E_RNA) where: Base-Base interactions energy: -855.586 where: short stacking energy: -348.115 Base-Backbone interact. energy: -0.530 local terms energy: -355.709590 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -56.698 tors. eta vs tors. theta energy: -104.813 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1218.721493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.721493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.893538 (E_RNA) where: Base-Base interactions energy: -861.467 where: short stacking energy: -349.513 Base-Backbone interact. energy: -1.239 local terms energy: -358.187908 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -111.026 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1192.889885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.889885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.806523 (E_RNA) where: Base-Base interactions energy: -852.496 where: short stacking energy: -350.808 Base-Backbone interact. energy: -2.397 local terms energy: -339.913685 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -108.099 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1192.235093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.235093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.940915 (E_RNA) where: Base-Base interactions energy: -868.952 where: short stacking energy: -338.305 Base-Backbone interact. energy: -0.326 local terms energy: -325.662548 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -101.292 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. 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: -1143.906212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.906212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.371656 (E_RNA) where: Base-Base interactions energy: -810.237 where: short stacking energy: -329.958 Base-Backbone interact. energy: 2.230 local terms energy: -336.364270 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -95.133 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1109.698540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.698540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.435143 (E_RNA) where: Base-Base interactions energy: -804.132 where: short stacking energy: -309.999 Base-Backbone interact. energy: -0.883 local terms energy: -307.420132 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1030.344456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.344456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.695505 (E_RNA) where: Base-Base interactions energy: -741.089 where: short stacking energy: -279.562 Base-Backbone interact. energy: 1.961 local terms energy: -292.568186 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1357.938721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.938721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.265411 (E_RNA) where: Base-Base interactions energy: -967.774 where: short stacking energy: -391.917 Base-Backbone interact. energy: -1.677 local terms energy: -389.814446 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -79.323 flat angles P-C4'-P energy: -57.997 tors. eta vs tors. theta energy: -121.543 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1293.953574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.953574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.974376 (E_RNA) where: Base-Base interactions energy: -905.036 where: short stacking energy: -374.642 Base-Backbone interact. energy: -0.803 local terms energy: -391.135519 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -80.639 flat angles P-C4'-P energy: -62.789 tors. eta vs tors. theta energy: -110.807 Dist. restrs. and SS energy: 3.021 (S_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: 167 Temperature: 1.000000 Total energy: -1297.955385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.955385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.331092 (E_RNA) where: Base-Base interactions energy: -931.282 where: short stacking energy: -368.379 Base-Backbone interact. energy: -0.971 local terms energy: -367.078048 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -112.400 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1222.225989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.366445 (E_RNA) where: Base-Base interactions energy: -864.822 where: short stacking energy: -370.759 Base-Backbone interact. energy: 0.068 local terms energy: -358.612118 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -111.218 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1207.089181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.089181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.285050 (E_RNA) where: Base-Base interactions energy: -862.288 where: short stacking energy: -339.017 Base-Backbone interact. energy: 0.193 local terms energy: -347.311581 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -106.846 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1197.697394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.697394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.066593 (E_RNA) where: Base-Base interactions energy: -854.903 where: short stacking energy: -352.575 Base-Backbone interact. energy: -1.404 local terms energy: -343.759250 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -108.085 Dist. restrs. and SS energy: 2.369 (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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1151.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.538326 (E_RNA) where: Base-Base interactions energy: -836.094 where: short stacking energy: -338.698 Base-Backbone interact. energy: -0.049 local terms energy: -317.395813 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -102.637 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1135.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.389757 (E_RNA) where: Base-Base interactions energy: -814.792 where: short stacking energy: -329.643 Base-Backbone interact. energy: -0.248 local terms energy: -322.349945 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: 2.211 (S_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: 167 Temperature: 1.300000 Total energy: -1111.374427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.374427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.113821 (E_RNA) where: Base-Base interactions energy: -808.629 where: short stacking energy: -323.241 Base-Backbone interact. energy: -0.377 local terms energy: -304.107754 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -95.546 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1022.195662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.195662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.980498 (E_RNA) where: Base-Base interactions energy: -731.141 where: short stacking energy: -302.674 Base-Backbone interact. energy: 0.601 local terms energy: -294.440497 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -70.435 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -87.696 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1348.217335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.217335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.483309 (E_RNA) where: Base-Base interactions energy: -957.633 where: short stacking energy: -381.755 Base-Backbone interact. energy: -2.272 local terms energy: -390.577846 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -81.040 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -119.068 Dist. restrs. and SS energy: 2.266 (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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1294.653668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.653668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.229373 (E_RNA) where: Base-Base interactions energy: -892.497 where: short stacking energy: -357.724 Base-Backbone interact. energy: -1.094 local terms energy: -403.638197 where: bonds (distance) C4'-P energy: -76.888 bonds (distance) P-C4' energy: -78.189 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -109.465 Dist. restrs. and SS energy: 2.576 (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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1275.936060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.936060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.592652 (E_RNA) where: Base-Base interactions energy: -913.693 where: short stacking energy: -372.021 Base-Backbone interact. energy: -0.464 local terms energy: -363.434940 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -111.329 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1230.948913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.049357 (E_RNA) where: Base-Base interactions energy: -871.423 where: short stacking energy: -359.758 Base-Backbone interact. energy: -0.876 local terms energy: -359.750685 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -108.401 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1191.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.093580 (E_RNA) where: Base-Base interactions energy: -843.732 where: short stacking energy: -341.476 Base-Backbone interact. energy: -0.613 local terms energy: -349.748743 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -95.213 Dist. restrs. and SS energy: 2.192 (S_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: 168 Temperature: 1.150000 Total energy: -1189.203485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.203485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.643488 (E_RNA) where: Base-Base interactions energy: -861.372 where: short stacking energy: -336.586 Base-Backbone interact. energy: 2.390 local terms energy: -332.264930 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -106.449 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1151.089114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.089114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.962888 (E_RNA) where: Base-Base interactions energy: -825.682 where: short stacking energy: -340.751 Base-Backbone interact. energy: 0.290 local terms energy: -327.571490 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: 1.874 (S_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: 168 Temperature: 1.250000 Total energy: -1129.913124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.913124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.600509 (E_RNA) where: Base-Base interactions energy: -830.184 where: short stacking energy: -327.488 Base-Backbone interact. energy: 1.323 local terms energy: -302.739918 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -92.393 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1104.426607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.426607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.018103 (E_RNA) where: Base-Base interactions energy: -799.188 where: short stacking energy: -322.198 Base-Backbone interact. energy: -0.327 local terms energy: -307.503164 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -87.976 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -988.899593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.899593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.634314 (E_RNA) where: Base-Base interactions energy: -719.679 where: short stacking energy: -277.577 Base-Backbone interact. energy: -1.956 local terms energy: -270.999757 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -75.840 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1342.731433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.731433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.657517 (E_RNA) where: Base-Base interactions energy: -968.335 where: short stacking energy: -393.687 Base-Backbone interact. energy: 1.679 local terms energy: -379.001772 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -113.015 Dist. restrs. and SS energy: 2.926 (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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1301.923126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.923126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.261645 (E_RNA) where: Base-Base interactions energy: -932.354 where: short stacking energy: -381.098 Base-Backbone interact. energy: -0.527 local terms energy: -370.380630 where: bonds (distance) C4'-P energy: -62.270 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: -111.447 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1266.491150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.491150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.565787 (E_RNA) where: Base-Base interactions energy: -909.978 where: short stacking energy: -359.512 Base-Backbone interact. energy: -2.735 local terms energy: -355.853315 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -109.540 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1213.063779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.063779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.859145 (E_RNA) where: Base-Base interactions energy: -857.875 where: short stacking energy: -347.465 Base-Backbone interact. energy: 0.787 local terms energy: -357.771238 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -108.385 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1217.411915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.411915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.978063 (E_RNA) where: Base-Base interactions energy: -856.937 where: short stacking energy: -355.612 Base-Backbone interact. energy: -0.147 local terms energy: -361.893879 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -103.982 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1193.407236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.407236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.749105 (E_RNA) where: Base-Base interactions energy: -856.822 where: short stacking energy: -335.401 Base-Backbone interact. energy: 0.909 local terms energy: -340.329069 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -97.979 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1143.837907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.837907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.700296 (E_RNA) where: Base-Base interactions energy: -808.658 where: short stacking energy: -315.826 Base-Backbone interact. energy: -0.809 local terms energy: -338.233427 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -101.215 Dist. restrs. and SS energy: 3.862 (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: 169 Temperature: 1.250000 Total energy: -1134.369540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.369540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.247185 (E_RNA) where: Base-Base interactions energy: -807.194 where: short stacking energy: -319.864 Base-Backbone interact. energy: -0.005 local terms energy: -330.048132 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -104.567 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1077.922677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.922677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.898369 (E_RNA) where: Base-Base interactions energy: -770.281 where: short stacking energy: -308.971 Base-Backbone interact. energy: 0.035 local terms energy: -310.652617 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -90.403 Dist. restrs. and SS energy: 2.976 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1019.072116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.072116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.551463 (E_RNA) where: Base-Base interactions energy: -753.794 where: short stacking energy: -293.972 Base-Backbone interact. energy: 4.975 local terms energy: -273.732148 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: 3.479 (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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1342.615691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.615691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.021179 (E_RNA) where: Base-Base interactions energy: -966.349 where: short stacking energy: -392.878 Base-Backbone interact. energy: -1.462 local terms energy: -377.210053 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -60.082 tors. eta vs tors. theta energy: -115.338 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1306.492757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.492757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.333364 (E_RNA) where: Base-Base interactions energy: -922.329 where: short stacking energy: -367.711 Base-Backbone interact. energy: -0.827 local terms energy: -386.176973 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -70.340 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -113.468 Dist. restrs. and SS energy: 2.841 (S_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: 170 Temperature: 1.000000 Total energy: -1264.929405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.929405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.576480 (E_RNA) where: Base-Base interactions energy: -907.805 where: short stacking energy: -367.582 Base-Backbone interact. energy: -0.642 local terms energy: -357.129365 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -109.761 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1257.302231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.302231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.343144 (E_RNA) where: Base-Base interactions energy: -895.293 where: short stacking energy: -376.262 Base-Backbone interact. energy: -1.118 local terms energy: -362.932577 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -71.855 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -110.277 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1228.078670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.078670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.593436 (E_RNA) where: Base-Base interactions energy: -880.595 where: short stacking energy: -347.117 Base-Backbone interact. energy: -1.200 local terms energy: -347.798462 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -105.502 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1155.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.978342 (E_RNA) where: Base-Base interactions energy: -839.330 where: short stacking energy: -313.347 Base-Backbone interact. energy: -0.117 local terms energy: -317.531542 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -99.419 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1152.709876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.562947 (E_RNA) where: Base-Base interactions energy: -823.884 where: short stacking energy: -331.136 Base-Backbone interact. energy: -1.158 local terms energy: -330.520638 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -106.051 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1152.610243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.610243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.157444 (E_RNA) where: Base-Base interactions energy: -818.303 where: short stacking energy: -335.625 Base-Backbone interact. energy: -0.545 local terms energy: -337.309576 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -93.946 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1112.969370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.969370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.861850 (E_RNA) where: Base-Base interactions energy: -801.002 where: short stacking energy: -320.553 Base-Backbone interact. energy: 0.918 local terms energy: -315.777190 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -94.156 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1047.017653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.017653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.439222 (E_RNA) where: Base-Base interactions energy: -756.276 where: short stacking energy: -313.530 Base-Backbone interact. energy: 5.370 local terms energy: -301.532943 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1333.481517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.481517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.420138 (E_RNA) where: Base-Base interactions energy: -958.987 where: short stacking energy: -394.423 Base-Backbone interact. energy: -2.333 local terms energy: -373.099547 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -114.390 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1315.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.909300 (E_RNA) where: Base-Base interactions energy: -938.212 where: short stacking energy: -384.614 Base-Backbone interact. energy: -2.030 local terms energy: -377.667634 where: bonds (distance) C4'-P energy: -69.070 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -112.748 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1288.099412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.099412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.933672 (E_RNA) where: Base-Base interactions energy: -918.193 where: short stacking energy: -365.112 Base-Backbone interact. energy: -0.990 local terms energy: -370.751562 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -112.389 Dist. restrs. and SS energy: 1.834 (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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1259.304286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.304286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.833049 (E_RNA) where: Base-Base interactions energy: -886.751 where: short stacking energy: -366.614 Base-Backbone interact. energy: -2.033 local terms energy: -373.049075 where: bonds (distance) C4'-P energy: -74.448 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -110.787 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1226.618968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.618968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.952602 (E_RNA) where: Base-Base interactions energy: -879.849 where: short stacking energy: -347.724 Base-Backbone interact. energy: -0.770 local terms energy: -347.333618 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -105.442 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1214.258820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.258820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.106069 (E_RNA) where: Base-Base interactions energy: -858.120 where: short stacking energy: -358.883 Base-Backbone interact. energy: -2.900 local terms energy: -355.086125 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1159.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.156417 (E_RNA) where: Base-Base interactions energy: -806.132 where: short stacking energy: -308.624 Base-Backbone interact. energy: -0.537 local terms energy: -354.487538 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -66.874 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -101.847 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1131.800751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.800751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.503783 (E_RNA) where: Base-Base interactions energy: -825.167 where: short stacking energy: -316.032 Base-Backbone interact. energy: -0.737 local terms energy: -308.600054 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 2.703 (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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1068.422217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.422217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.137057 (E_RNA) where: Base-Base interactions energy: -776.452 where: short stacking energy: -303.812 Base-Backbone interact. energy: -2.440 local terms energy: -294.244822 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1038.584297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.584297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.062096 (E_RNA) where: Base-Base interactions energy: -759.060 where: short stacking energy: -306.593 Base-Backbone interact. energy: 1.753 local terms energy: -285.755046 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -85.358 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1351.394248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.394248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.091431 (E_RNA) where: Base-Base interactions energy: -981.362 where: short stacking energy: -378.757 Base-Backbone interact. energy: -0.612 local terms energy: -371.118240 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -111.686 Dist. restrs. and SS energy: 1.697 (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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1296.236533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.236533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.889680 (E_RNA) where: Base-Base interactions energy: -925.162 where: short stacking energy: -368.409 Base-Backbone interact. energy: -1.411 local terms energy: -372.316303 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -111.279 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1251.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.831157 (E_RNA) where: Base-Base interactions energy: -877.524 where: short stacking energy: -371.684 Base-Backbone interact. energy: 1.054 local terms energy: -378.361268 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -54.852 tors. eta vs tors. theta energy: -112.150 Dist. restrs. and SS energy: 2.831 (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: 172 Temperature: 1.050000 Total energy: -1280.245048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.245048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.577863 (E_RNA) where: Base-Base interactions energy: -919.845 where: short stacking energy: -370.836 Base-Backbone interact. energy: -0.770 local terms energy: -360.963322 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -108.453 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1224.755623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.755623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.246042 (E_RNA) where: Base-Base interactions energy: -869.140 where: short stacking energy: -356.279 Base-Backbone interact. energy: -1.967 local terms energy: -355.138918 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -75.181 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -104.429 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: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1191.418044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.418044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.844323 (E_RNA) where: Base-Base interactions energy: -842.465 where: short stacking energy: -327.134 Base-Backbone interact. energy: -1.881 local terms energy: -349.497787 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -105.104 Dist. restrs. and SS energy: 2.426 (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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1166.652213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.652213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.684362 (E_RNA) where: Base-Base interactions energy: -830.480 where: short stacking energy: -342.758 Base-Backbone interact. energy: 0.937 local terms energy: -340.141241 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -101.861 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1122.638938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.638938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.633262 (E_RNA) where: Base-Base interactions energy: -803.938 where: short stacking energy: -313.814 Base-Backbone interact. energy: -1.319 local terms energy: -319.376088 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1089.878827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.878827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.733394 (E_RNA) where: Base-Base interactions energy: -769.973 where: short stacking energy: -310.441 Base-Backbone interact. energy: -0.878 local terms energy: -321.883179 where: bonds (distance) C4'-P energy: -60.841 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -98.563 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1037.494658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.494658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.206036 (E_RNA) where: Base-Base interactions energy: -765.610 where: short stacking energy: -300.988 Base-Backbone interact. energy: 4.328 local terms energy: -279.924422 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1339.321983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.321983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.668061 (E_RNA) where: Base-Base interactions energy: -959.447 where: short stacking energy: -381.319 Base-Backbone interact. energy: -1.529 local terms energy: -380.692355 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -82.678 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1311.814774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.814774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.786751 (E_RNA) where: Base-Base interactions energy: -943.141 where: short stacking energy: -379.627 Base-Backbone interact. energy: -1.066 local terms energy: -369.580068 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -56.286 tors. eta vs tors. theta energy: -114.768 Dist. restrs. and SS energy: 1.972 (S_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: 173 Temperature: 1.000000 Total energy: -1256.524861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.524861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.841404 (E_RNA) where: Base-Base interactions energy: -890.656 where: short stacking energy: -367.116 Base-Backbone interact. energy: -2.406 local terms energy: -364.779388 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -53.390 tors. eta vs tors. theta energy: -114.215 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1275.188838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.188838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.807765 (E_RNA) where: Base-Base interactions energy: -910.929 where: short stacking energy: -380.737 Base-Backbone interact. energy: -0.464 local terms energy: -365.414527 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -112.145 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1231.235233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.235233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.070867 (E_RNA) where: Base-Base interactions energy: -881.456 where: short stacking energy: -359.729 Base-Backbone interact. energy: 1.507 local terms energy: -353.121973 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -112.432 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1169.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.388281 (E_RNA) where: Base-Base interactions energy: -833.863 where: short stacking energy: -341.271 Base-Backbone interact. energy: -0.564 local terms energy: -336.961011 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -78.152 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -100.595 Dist. restrs. and SS energy: 1.831 (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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1168.441480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.441480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.904505 (E_RNA) where: Base-Base interactions energy: -837.252 where: short stacking energy: -334.954 Base-Backbone interact. energy: -0.693 local terms energy: -332.959281 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -69.892 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -96.133 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1141.462321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.462321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.552240 (E_RNA) where: Base-Base interactions energy: -827.321 where: short stacking energy: -325.242 Base-Backbone interact. energy: -1.025 local terms energy: -316.206440 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -98.104 Dist. restrs. and SS energy: 3.090 (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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1102.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.961816 (E_RNA) where: Base-Base interactions energy: -787.550 where: short stacking energy: -317.542 Base-Backbone interact. energy: -1.662 local terms energy: -316.753282 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -94.396 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1062.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.531732 (E_RNA) where: Base-Base interactions energy: -766.655 where: short stacking energy: -295.512 Base-Backbone interact. energy: 1.248 local terms energy: -301.124326 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -88.622 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1355.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.284470 (E_RNA) where: Base-Base interactions energy: -972.321 where: short stacking energy: -384.591 Base-Backbone interact. energy: -0.615 local terms energy: -384.348745 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -61.095 tors. eta vs tors. theta energy: -108.704 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1302.498252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.498252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.232174 (E_RNA) where: Base-Base interactions energy: -926.546 where: short stacking energy: -365.559 Base-Backbone interact. energy: -1.004 local terms energy: -376.682039 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -111.561 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1311.639046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.932485 (E_RNA) where: Base-Base interactions energy: -916.526 where: short stacking energy: -385.078 Base-Backbone interact. energy: -0.635 local terms energy: -395.771762 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -83.420 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -117.571 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1234.523216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.523216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.960592 (E_RNA) where: Base-Base interactions energy: -874.660 where: short stacking energy: -370.947 Base-Backbone interact. energy: -0.693 local terms energy: -360.607321 where: bonds (distance) C4'-P energy: -68.587 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -109.586 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1217.339678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.339678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.537461 (E_RNA) where: Base-Base interactions energy: -864.399 where: short stacking energy: -351.472 Base-Backbone interact. energy: -0.910 local terms energy: -354.228768 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -59.224 tors. eta vs tors. theta energy: -100.826 Dist. restrs. and SS energy: 2.198 (S_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: 174 Temperature: 1.150000 Total energy: -1199.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.155812 (E_RNA) where: Base-Base interactions energy: -848.446 where: short stacking energy: -351.630 Base-Backbone interact. energy: -0.262 local terms energy: -352.447693 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1139.996342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.996342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.173962 (E_RNA) where: Base-Base interactions energy: -809.820 where: short stacking energy: -318.911 Base-Backbone interact. energy: -0.909 local terms energy: -330.515527 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -95.592 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1127.311163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.311163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.053557 (E_RNA) where: Base-Base interactions energy: -806.461 where: short stacking energy: -325.159 Base-Backbone interact. energy: -0.865 local terms energy: -323.727246 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -93.559 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1063.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.839606 (E_RNA) where: Base-Base interactions energy: -763.203 where: short stacking energy: -301.719 Base-Backbone interact. energy: 4.583 local terms energy: -312.220137 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -999.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.972588 (E_RNA) where: Base-Base interactions energy: -723.404 where: short stacking energy: -260.266 Base-Backbone interact. energy: 1.413 local terms energy: -282.981609 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -79.938 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1346.676883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.676883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.457441 (E_RNA) where: Base-Base interactions energy: -974.594 where: short stacking energy: -374.678 Base-Backbone interact. energy: -0.855 local terms energy: -373.007538 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -113.857 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1322.278914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.278914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.660215 (E_RNA) where: Base-Base interactions energy: -948.565 where: short stacking energy: -401.925 Base-Backbone interact. energy: -0.764 local terms energy: -375.330856 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -120.370 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1298.326858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.326858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.138162 (E_RNA) where: Base-Base interactions energy: -929.169 where: short stacking energy: -377.931 Base-Backbone interact. energy: -0.164 local terms energy: -371.805368 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -80.438 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -111.053 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1250.262835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.262835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.978095 (E_RNA) where: Base-Base interactions energy: -882.590 where: short stacking energy: -362.597 Base-Backbone interact. energy: -1.075 local terms energy: -368.312799 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -81.913 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -109.395 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1226.826689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.826689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.475585 (E_RNA) where: Base-Base interactions energy: -872.588 where: short stacking energy: -363.662 Base-Backbone interact. energy: 0.811 local terms energy: -357.698429 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -111.777 Dist. restrs. and SS energy: 2.649 (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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1145.629138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.629138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.425985 (E_RNA) where: Base-Base interactions energy: -811.679 where: short stacking energy: -337.011 Base-Backbone interact. energy: -0.563 local terms energy: -335.184085 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -102.029 Dist. restrs. and SS energy: 1.797 (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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1164.487775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.487775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.305843 (E_RNA) where: Base-Base interactions energy: -841.511 where: short stacking energy: -328.881 Base-Backbone interact. energy: -0.196 local terms energy: -324.598732 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -69.881 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -105.242 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. 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: -1152.106883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.106883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.115588 (E_RNA) where: Base-Base interactions energy: -828.926 where: short stacking energy: -324.506 Base-Backbone interact. energy: -1.031 local terms energy: -325.158094 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -99.519 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1052.069651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.069651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.522563 (E_RNA) where: Base-Base interactions energy: -737.577 where: short stacking energy: -276.186 Base-Backbone interact. energy: -0.809 local terms energy: -317.137113 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -84.681 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1064.744612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.744612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.653179 (E_RNA) where: Base-Base interactions energy: -781.322 where: short stacking energy: -298.558 Base-Backbone interact. energy: -1.684 local terms energy: -284.646796 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1344.793449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.793449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.712064 (E_RNA) where: Base-Base interactions energy: -978.030 where: short stacking energy: -378.914 Base-Backbone interact. energy: 2.518 local terms energy: -371.200734 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -81.818 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -110.532 Dist. restrs. and SS energy: 1.919 (S_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: 176 Temperature: 0.950000 Total energy: -1338.850124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.850124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.191141 (E_RNA) where: Base-Base interactions energy: -941.249 where: short stacking energy: -392.011 Base-Backbone interact. energy: -0.810 local terms energy: -398.132218 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -81.842 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -123.729 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1302.796175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.806129 (E_RNA) where: Base-Base interactions energy: -928.490 where: short stacking energy: -369.343 Base-Backbone interact. energy: -0.961 local terms energy: -375.354819 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -112.015 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1241.524786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.524786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.315941 (E_RNA) where: Base-Base interactions energy: -873.953 where: short stacking energy: -358.474 Base-Backbone interact. energy: -0.082 local terms energy: -369.280897 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -74.671 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -108.422 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1217.135624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.135624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.353892 (E_RNA) where: Base-Base interactions energy: -870.398 where: short stacking energy: -356.833 Base-Backbone interact. energy: 1.161 local terms energy: -350.116610 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -113.673 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1184.996320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.996320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.561043 (E_RNA) where: Base-Base interactions energy: -853.681 where: short stacking energy: -347.206 Base-Backbone interact. energy: 1.388 local terms energy: -334.268259 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -106.905 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1171.070332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.070332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.176995 (E_RNA) where: Base-Base interactions energy: -847.074 where: short stacking energy: -330.860 Base-Backbone interact. energy: -0.706 local terms energy: -325.396591 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -106.051 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1126.012285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.012285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.333542 (E_RNA) where: Base-Base interactions energy: -819.583 where: short stacking energy: -338.131 Base-Backbone interact. energy: -0.879 local terms energy: -308.871677 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -98.257 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1098.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.280841 (E_RNA) where: Base-Base interactions energy: -811.624 where: short stacking energy: -332.135 Base-Backbone interact. energy: -0.239 local terms energy: -288.595757 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -96.697 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1039.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.756954 (E_RNA) where: Base-Base interactions energy: -747.734 where: short stacking energy: -293.629 Base-Backbone interact. energy: -0.661 local terms energy: -294.361805 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1338.352776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.352776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.506814 (E_RNA) where: Base-Base interactions energy: -963.387 where: short stacking energy: -384.092 Base-Backbone interact. energy: -2.340 local terms energy: -374.779656 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -62.976 tors. eta vs tors. theta energy: -106.247 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1346.938187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.938187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.074844 (E_RNA) where: Base-Base interactions energy: -971.772 where: short stacking energy: -387.897 Base-Backbone interact. energy: -0.937 local terms energy: -376.366048 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -64.262 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -58.274 tors. eta vs tors. theta energy: -111.187 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1293.196280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.196280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.418647 (E_RNA) where: Base-Base interactions energy: -919.782 where: short stacking energy: -371.137 Base-Backbone interact. energy: -0.112 local terms energy: -376.525255 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -118.418 Dist. restrs. and SS energy: 3.222 (S_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: 177 Temperature: 1.050000 Total energy: -1247.039516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.039516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.219070 (E_RNA) where: Base-Base interactions energy: -874.621 where: short stacking energy: -360.754 Base-Backbone interact. energy: -0.544 local terms energy: -374.053475 where: bonds (distance) C4'-P energy: -73.091 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -107.185 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1230.718914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.718914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.340935 (E_RNA) where: Base-Base interactions energy: -878.424 where: short stacking energy: -356.664 Base-Backbone interact. energy: 0.425 local terms energy: -354.341236 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -113.584 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1181.517621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.517621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.589723 (E_RNA) where: Base-Base interactions energy: -850.773 where: short stacking energy: -342.190 Base-Backbone interact. energy: -0.873 local terms energy: -331.943989 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -98.992 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1128.383032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.383032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.585326 (E_RNA) where: Base-Base interactions energy: -805.809 where: short stacking energy: -324.884 Base-Backbone interact. energy: 0.196 local terms energy: -323.972051 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1102.094206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.094206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.447351 (E_RNA) where: Base-Base interactions energy: -774.656 where: short stacking energy: -305.975 Base-Backbone interact. energy: -0.761 local terms energy: -329.030033 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -103.158 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1105.190058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.190058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.642724 (E_RNA) where: Base-Base interactions energy: -794.984 where: short stacking energy: -304.186 Base-Backbone interact. energy: -0.717 local terms energy: -310.941850 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -81.825 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1044.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.848901 (E_RNA) where: Base-Base interactions energy: -747.015 where: short stacking energy: -280.427 Base-Backbone interact. energy: -0.643 local terms energy: -298.190902 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -83.297 Dist. restrs. and SS energy: 1.711 (S_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: 178 Temperature: 0.900000 Total energy: -1339.161273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.161273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.774315 (E_RNA) where: Base-Base interactions energy: -959.985 where: short stacking energy: -382.982 Base-Backbone interact. energy: -0.226 local terms energy: -380.562873 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -83.289 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -116.601 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1324.782294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.782294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.930989 (E_RNA) where: Base-Base interactions energy: -950.398 where: short stacking energy: -381.135 Base-Backbone interact. energy: -1.353 local terms energy: -375.179876 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -73.525 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -112.804 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1288.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.298474 (E_RNA) where: Base-Base interactions energy: -933.560 where: short stacking energy: -384.447 Base-Backbone interact. energy: -1.737 local terms energy: -356.001858 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -122.134 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: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1239.397172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.397172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.450833 (E_RNA) where: Base-Base interactions energy: -897.533 where: short stacking energy: -361.495 Base-Backbone interact. energy: 1.014 local terms energy: -345.931995 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -106.884 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1235.038794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.038794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.147192 (E_RNA) where: Base-Base interactions energy: -889.161 where: short stacking energy: -355.776 Base-Backbone interact. energy: -0.902 local terms energy: -347.084971 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -112.995 Dist. restrs. and SS energy: 2.108 (S_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: 178 Temperature: 1.150000 Total energy: -1175.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.982674 (E_RNA) where: Base-Base interactions energy: -844.265 where: short stacking energy: -343.703 Base-Backbone interact. energy: 0.217 local terms energy: -332.934997 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -106.127 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1157.136012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.136012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.561709 (E_RNA) where: Base-Base interactions energy: -833.318 where: short stacking energy: -337.429 Base-Backbone interact. energy: -0.251 local terms energy: -325.992379 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -98.034 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1143.806099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.464270 (E_RNA) where: Base-Base interactions energy: -823.428 where: short stacking energy: -327.545 Base-Backbone interact. energy: -0.615 local terms energy: -321.422044 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -92.071 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1062.861321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.861321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.298485 (E_RNA) where: Base-Base interactions energy: -781.999 where: short stacking energy: -301.369 Base-Backbone interact. energy: -1.767 local terms energy: -281.532589 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -92.627 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1086.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.991465 (E_RNA) where: Base-Base interactions energy: -800.967 where: short stacking energy: -311.675 Base-Backbone interact. energy: 1.995 local terms energy: -291.019293 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -88.157 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1331.810709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.810709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.407111 (E_RNA) where: Base-Base interactions energy: -951.915 where: short stacking energy: -387.149 Base-Backbone interact. energy: -0.125 local terms energy: -381.366857 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -80.906 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -113.347 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1328.137446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.137446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.260338 (E_RNA) where: Base-Base interactions energy: -950.048 where: short stacking energy: -363.619 Base-Backbone interact. energy: -1.974 local terms energy: -378.237737 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -67.749 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: 2.123 (S_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: 179 Temperature: 1.000000 Total energy: -1284.031118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.031118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.901549 (E_RNA) where: Base-Base interactions energy: -921.563 where: short stacking energy: -369.200 Base-Backbone interact. energy: -0.710 local terms energy: -363.629029 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -74.458 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -105.515 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1237.272418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.272418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.854939 (E_RNA) where: Base-Base interactions energy: -864.130 where: short stacking energy: -345.167 Base-Backbone interact. energy: -1.663 local terms energy: -372.062190 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -109.515 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1203.552159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.552159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.361822 (E_RNA) where: Base-Base interactions energy: -860.167 where: short stacking energy: -355.403 Base-Backbone interact. energy: -1.020 local terms energy: -344.203277 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -101.779 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1175.566419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.566419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.054703 (E_RNA) where: Base-Base interactions energy: -840.262 where: short stacking energy: -344.251 Base-Backbone interact. energy: 0.267 local terms energy: -337.733908 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -76.924 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -102.233 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1164.508585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.508585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.522864 (E_RNA) where: Base-Base interactions energy: -832.778 where: short stacking energy: -325.696 Base-Backbone interact. energy: -1.058 local terms energy: -332.687360 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 2.014 (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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1115.833095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.833095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.818371 (E_RNA) where: Base-Base interactions energy: -783.248 where: short stacking energy: -322.602 Base-Backbone interact. energy: -0.297 local terms energy: -334.274243 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -99.747 Dist. restrs. and SS energy: 1.985 (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: 179 Temperature: 1.300000 Total energy: -1098.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.343401 (E_RNA) where: Base-Base interactions energy: -771.010 where: short stacking energy: -293.166 Base-Backbone interact. energy: -0.426 local terms energy: -328.907034 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -93.094 Dist. restrs. and SS energy: 1.555 (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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1073.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.914676 (E_RNA) where: Base-Base interactions energy: -806.248 where: short stacking energy: -311.140 Base-Backbone interact. energy: 6.033 local terms energy: -275.699825 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1357.493518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.493518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.067986 (E_RNA) where: Base-Base interactions energy: -971.246 where: short stacking energy: -382.202 Base-Backbone interact. energy: -1.157 local terms energy: -386.664423 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -80.963 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -114.363 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1319.705418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.705418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.625288 (E_RNA) where: Base-Base interactions energy: -929.439 where: short stacking energy: -360.624 Base-Backbone interact. energy: -0.332 local terms energy: -391.854525 where: bonds (distance) C4'-P energy: -78.363 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -106.881 Dist. restrs. and SS energy: 1.920 (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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1274.932960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.932960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.669945 (E_RNA) where: Base-Base interactions energy: -897.071 where: short stacking energy: -378.472 Base-Backbone interact. energy: -1.119 local terms energy: -378.480761 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -78.248 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -113.879 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1262.389513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.389513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.314155 (E_RNA) where: Base-Base interactions energy: -919.234 where: short stacking energy: -365.903 Base-Backbone interact. energy: 0.192 local terms energy: -345.272683 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -80.296 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -108.544 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1222.813926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.813926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.652394 (E_RNA) where: Base-Base interactions energy: -879.463 where: short stacking energy: -356.518 Base-Backbone interact. energy: 2.036 local terms energy: -347.225376 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -109.455 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1159.313979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.313979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.936324 (E_RNA) where: Base-Base interactions energy: -828.981 where: short stacking energy: -325.407 Base-Backbone interact. energy: -0.855 local terms energy: -332.100485 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -96.965 Dist. restrs. and SS energy: 2.622 (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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1190.742264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.742264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.872821 (E_RNA) where: Base-Base interactions energy: -862.979 where: short stacking energy: -334.065 Base-Backbone interact. energy: -1.867 local terms energy: -327.027306 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -95.619 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1098.783773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.783773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.377432 (E_RNA) where: Base-Base interactions energy: -786.408 where: short stacking energy: -319.950 Base-Backbone interact. energy: -0.889 local terms energy: -313.080708 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -92.297 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1107.933386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.933386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.162150 (E_RNA) where: Base-Base interactions energy: -810.213 where: short stacking energy: -311.848 Base-Backbone interact. energy: 0.040 local terms energy: -300.567180 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -92.495 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1045.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.987044 (E_RNA) where: Base-Base interactions energy: -750.879 where: short stacking energy: -297.902 Base-Backbone interact. energy: -2.358 local terms energy: -295.749461 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -85.455 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1347.673225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.673225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.886440 (E_RNA) where: Base-Base interactions energy: -969.177 where: short stacking energy: -389.956 Base-Backbone interact. energy: -0.092 local terms energy: -380.617688 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -114.191 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1341.595782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.595782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.891030 (E_RNA) where: Base-Base interactions energy: -971.830 where: short stacking energy: -386.925 Base-Backbone interact. energy: 2.342 local terms energy: -373.403479 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -72.236 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -59.399 tors. eta vs tors. theta energy: -114.652 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1272.005981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.005981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.975965 (E_RNA) where: Base-Base interactions energy: -913.775 where: short stacking energy: -373.900 Base-Backbone interact. energy: -2.157 local terms energy: -358.044002 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -118.491 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1276.967841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.967841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.858347 (E_RNA) where: Base-Base interactions energy: -920.280 where: short stacking energy: -375.661 Base-Backbone interact. energy: -0.919 local terms energy: -357.660053 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -110.594 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1214.426870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.426870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.331639 (E_RNA) where: Base-Base interactions energy: -867.264 where: short stacking energy: -347.561 Base-Backbone interact. energy: -0.159 local terms energy: -348.908489 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -73.369 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -106.233 Dist. restrs. and SS energy: 1.905 (S_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: 181 Temperature: 1.150000 Total energy: -1190.480846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.480846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.198411 (E_RNA) where: Base-Base interactions energy: -861.231 where: short stacking energy: -368.330 Base-Backbone interact. energy: -1.726 local terms energy: -330.242064 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -100.997 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1152.146653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.146653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.751999 (E_RNA) where: Base-Base interactions energy: -834.306 where: short stacking energy: -327.230 Base-Backbone interact. energy: -0.504 local terms energy: -321.942059 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -94.721 Dist. restrs. and SS energy: 4.605 (S_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: 181 Temperature: 1.250000 Total energy: -1126.509466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.509466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.863196 (E_RNA) where: Base-Base interactions energy: -789.969 where: short stacking energy: -316.538 Base-Backbone interact. energy: -0.220 local terms energy: -338.674515 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -98.067 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1089.109601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.109601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.144227 (E_RNA) where: Base-Base interactions energy: -785.154 where: short stacking energy: -323.008 Base-Backbone interact. energy: 1.975 local terms energy: -307.965152 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -90.479 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1039.860565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.860565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.265767 (E_RNA) where: Base-Base interactions energy: -758.893 where: short stacking energy: -284.344 Base-Backbone interact. energy: 2.331 local terms energy: -285.703814 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -85.774 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1358.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.751700 (E_RNA) where: Base-Base interactions energy: -972.431 where: short stacking energy: -384.904 Base-Backbone interact. energy: -1.478 local terms energy: -385.842901 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -77.345 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -112.688 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1337.551136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.551136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.672960 (E_RNA) where: Base-Base interactions energy: -951.613 where: short stacking energy: -396.914 Base-Backbone interact. energy: -0.463 local terms energy: -386.596563 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -66.451 flat angles C4'-P-C4' energy: -84.165 flat angles P-C4'-P energy: -53.815 tors. eta vs tors. theta energy: -117.770 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1282.756207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.756207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.145312 (E_RNA) where: Base-Base interactions energy: -926.241 where: short stacking energy: -372.568 Base-Backbone interact. energy: -0.452 local terms energy: -359.452108 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -111.277 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1228.809024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.809024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.130354 (E_RNA) where: Base-Base interactions energy: -873.016 where: short stacking energy: -369.668 Base-Backbone interact. energy: -1.752 local terms energy: -357.361826 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -79.894 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -101.978 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1207.596019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.596019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.964165 (E_RNA) where: Base-Base interactions energy: -861.679 where: short stacking energy: -349.365 Base-Backbone interact. energy: 2.756 local terms energy: -351.040445 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -105.593 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1154.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.180692 (E_RNA) where: Base-Base interactions energy: -828.064 where: short stacking energy: -331.053 Base-Backbone interact. energy: 2.291 local terms energy: -330.408076 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -93.741 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1166.925208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.925208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.459386 (E_RNA) where: Base-Base interactions energy: -849.351 where: short stacking energy: -344.945 Base-Backbone interact. energy: -0.412 local terms energy: -318.696237 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1111.213732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.213732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.401792 (E_RNA) where: Base-Base interactions energy: -791.038 where: short stacking energy: -325.590 Base-Backbone interact. energy: -0.496 local terms energy: -323.867874 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -99.080 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1054.406710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.406710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.344043 (E_RNA) where: Base-Base interactions energy: -771.906 where: short stacking energy: -293.414 Base-Backbone interact. energy: -1.744 local terms energy: -283.693873 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1021.954054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.954054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.399862 (E_RNA) where: Base-Base interactions energy: -734.803 where: short stacking energy: -296.496 Base-Backbone interact. energy: 1.085 local terms energy: -290.722302 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1345.713849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.713849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.477572 (E_RNA) where: Base-Base interactions energy: -984.255 where: short stacking energy: -388.171 Base-Backbone interact. energy: -2.064 local terms energy: -361.158823 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -114.364 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: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1320.948622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.948622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.880726 (E_RNA) where: Base-Base interactions energy: -941.826 where: short stacking energy: -370.918 Base-Backbone interact. energy: -2.032 local terms energy: -379.022510 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -113.155 Dist. restrs. and SS energy: 1.932 (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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1275.974684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.974684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.211305 (E_RNA) where: Base-Base interactions energy: -916.271 where: short stacking energy: -379.556 Base-Backbone interact. energy: 0.983 local terms energy: -361.922765 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -110.922 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1253.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.511944 (E_RNA) where: Base-Base interactions energy: -895.312 where: short stacking energy: -353.806 Base-Backbone interact. energy: 2.041 local terms energy: -362.241132 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -112.042 Dist. restrs. and SS energy: 1.568 (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: 183 Temperature: 1.100000 Total energy: -1208.793897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.793897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.807960 (E_RNA) where: Base-Base interactions energy: -865.047 where: short stacking energy: -357.225 Base-Backbone interact. energy: -1.230 local terms energy: -345.530546 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -114.362 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1181.288039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.288039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.144471 (E_RNA) where: Base-Base interactions energy: -835.517 where: short stacking energy: -339.514 Base-Backbone interact. energy: -0.689 local terms energy: -347.421747 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -107.227 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1172.673182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.673182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.431467 (E_RNA) where: Base-Base interactions energy: -855.570 where: short stacking energy: -349.278 Base-Backbone interact. energy: -1.453 local terms energy: -318.408809 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -71.928 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -96.233 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1102.062052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.062052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.037138 (E_RNA) where: Base-Base interactions energy: -792.321 where: short stacking energy: -308.611 Base-Backbone interact. energy: 2.348 local terms energy: -314.064778 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -98.500 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. 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: -1099.525093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.525093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.557970 (E_RNA) where: Base-Base interactions energy: -786.933 where: short stacking energy: -320.922 Base-Backbone interact. energy: -0.057 local terms energy: -315.567541 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -97.910 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1032.398897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.398897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.886825 (E_RNA) where: Base-Base interactions energy: -758.396 where: short stacking energy: -306.428 Base-Backbone interact. energy: 1.955 local terms energy: -281.445620 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: 5.488 (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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1359.590957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.590957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.458087 (E_RNA) where: Base-Base interactions energy: -976.770 where: short stacking energy: -389.059 Base-Backbone interact. energy: -2.584 local terms energy: -382.104866 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -73.541 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -120.008 Dist. restrs. and SS energy: 1.867 (S_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: 184 Temperature: 0.950000 Total energy: -1323.409429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.409429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.497717 (E_RNA) where: Base-Base interactions energy: -944.140 where: short stacking energy: -379.415 Base-Backbone interact. energy: -1.585 local terms energy: -378.772234 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -113.085 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1285.712765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.712765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.450461 (E_RNA) where: Base-Base interactions energy: -902.835 where: short stacking energy: -369.181 Base-Backbone interact. energy: -0.197 local terms energy: -384.417663 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -81.048 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -108.694 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1251.904946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.904946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.681909 (E_RNA) where: Base-Base interactions energy: -878.059 where: short stacking energy: -347.757 Base-Backbone interact. energy: 0.507 local terms energy: -376.130059 where: bonds (distance) C4'-P energy: -74.148 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: 1.777 (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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1208.344766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.344766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.716142 (E_RNA) where: Base-Base interactions energy: -860.028 where: short stacking energy: -343.240 Base-Backbone interact. energy: -1.087 local terms energy: -349.600761 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -96.738 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1162.876561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.876561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.854918 (E_RNA) where: Base-Base interactions energy: -834.304 where: short stacking energy: -336.448 Base-Backbone interact. energy: -1.674 local terms energy: -331.057187 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -105.972 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1153.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.415103 (E_RNA) where: Base-Base interactions energy: -841.970 where: short stacking energy: -342.382 Base-Backbone interact. energy: 0.594 local terms energy: -314.038858 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -101.975 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1126.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.210528 (E_RNA) where: Base-Base interactions energy: -813.284 where: short stacking energy: -316.481 Base-Backbone interact. energy: 0.088 local terms energy: -315.014870 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -92.503 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1088.097724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.097724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.522567 (E_RNA) where: Base-Base interactions energy: -789.010 where: short stacking energy: -315.077 Base-Backbone interact. energy: -0.434 local terms energy: -300.078043 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -96.435 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1023.688339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.688339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.317669 (E_RNA) where: Base-Base interactions energy: -729.664 where: short stacking energy: -278.601 Base-Backbone interact. energy: 0.148 local terms energy: -297.801467 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1356.205055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.205055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.956174 (E_RNA) where: Base-Base interactions energy: -977.763 where: short stacking energy: -389.037 Base-Backbone interact. energy: -0.403 local terms energy: -379.820601 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -113.765 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1343.377395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.377395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.397403 (E_RNA) where: Base-Base interactions energy: -944.401 where: short stacking energy: -383.146 Base-Backbone interact. energy: -0.570 local terms energy: -400.426630 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -119.637 Dist. restrs. and SS energy: 2.020 (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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1280.138440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.138440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.371836 (E_RNA) where: Base-Base interactions energy: -922.404 where: short stacking energy: -373.945 Base-Backbone interact. energy: 0.384 local terms energy: -360.351902 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -118.789 Dist. restrs. and SS energy: 2.233 (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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1230.288035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.288035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.035074 (E_RNA) where: Base-Base interactions energy: -873.652 where: short stacking energy: -356.838 Base-Backbone interact. energy: -0.784 local terms energy: -357.599266 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -110.544 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1244.957363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.957363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.048815 (E_RNA) where: Base-Base interactions energy: -885.422 where: short stacking energy: -355.698 Base-Backbone interact. energy: -0.664 local terms energy: -360.963262 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -107.243 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1166.552394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.552394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.193845 (E_RNA) where: Base-Base interactions energy: -824.133 where: short stacking energy: -336.916 Base-Backbone interact. energy: -0.574 local terms energy: -343.487284 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -67.255 flat angles C4'-P-C4' energy: -74.366 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -94.543 Dist. restrs. and SS energy: 1.641 (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: 185 Temperature: 1.200000 Total energy: -1146.649664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.649664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.348856 (E_RNA) where: Base-Base interactions energy: -793.761 where: short stacking energy: -321.281 Base-Backbone interact. energy: -0.440 local terms energy: -355.148701 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -71.769 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -97.725 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1104.379080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.379080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.240760 (E_RNA) where: Base-Base interactions energy: -788.555 where: short stacking energy: -331.013 Base-Backbone interact. energy: -0.350 local terms energy: -318.335564 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -94.411 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1092.899362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.899362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.653585 (E_RNA) where: Base-Base interactions energy: -782.792 where: short stacking energy: -312.141 Base-Backbone interact. energy: -0.143 local terms energy: -312.719284 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -97.690 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1011.849479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.849479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.652478 (E_RNA) where: Base-Base interactions energy: -711.487 where: short stacking energy: -276.814 Base-Backbone interact. energy: 2.939 local terms energy: -308.104813 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1343.694990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.694990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.093141 (E_RNA) where: Base-Base interactions energy: -953.329 where: short stacking energy: -386.960 Base-Backbone interact. energy: 0.179 local terms energy: -391.943194 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -82.780 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -115.213 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1327.185381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.185381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.031206 (E_RNA) where: Base-Base interactions energy: -950.853 where: short stacking energy: -368.781 Base-Backbone interact. energy: -0.878 local terms energy: -377.300299 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -109.843 Dist. restrs. and SS energy: 1.846 (S_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: -1282.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.940899 (E_RNA) where: Base-Base interactions energy: -917.580 where: short stacking energy: -380.225 Base-Backbone interact. energy: -0.778 local terms energy: -365.582324 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -113.006 Dist. restrs. and SS energy: 1.526 (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: 186 Temperature: 1.050000 Total energy: -1235.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.258983 (E_RNA) where: Base-Base interactions energy: -865.758 where: short stacking energy: -337.402 Base-Backbone interact. energy: -0.927 local terms energy: -370.573392 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -105.798 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1196.598716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.598716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.132798 (E_RNA) where: Base-Base interactions energy: -850.186 where: short stacking energy: -340.715 Base-Backbone interact. energy: -0.786 local terms energy: -347.160733 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -103.122 Dist. restrs. and SS energy: 1.534 (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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1179.959720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.959720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.646193 (E_RNA) where: Base-Base interactions energy: -858.172 where: short stacking energy: -350.474 Base-Backbone interact. energy: -0.220 local terms energy: -324.254144 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -105.953 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1152.432122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.432122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.724281 (E_RNA) where: Base-Base interactions energy: -831.275 where: short stacking energy: -331.668 Base-Backbone interact. energy: 0.600 local terms energy: -323.048742 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -90.444 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1130.027666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.027666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.944923 (E_RNA) where: Base-Base interactions energy: -800.443 where: short stacking energy: -326.308 Base-Backbone interact. energy: -0.501 local terms energy: -333.054947 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -104.681 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1057.816263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.816263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.563786 (E_RNA) where: Base-Base interactions energy: -765.433 where: short stacking energy: -300.397 Base-Backbone interact. energy: 1.637 local terms energy: -295.767150 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 1.748 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -990.280544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.280544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.305751 (E_RNA) where: Base-Base interactions energy: -717.373 where: short stacking energy: -279.560 Base-Backbone interact. energy: 1.999 local terms energy: -277.931714 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1357.964440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.964440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.424079 (E_RNA) where: Base-Base interactions energy: -957.369 where: short stacking energy: -399.757 Base-Backbone interact. energy: -0.396 local terms energy: -401.658709 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -119.942 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1305.084890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.084890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.144449 (E_RNA) where: Base-Base interactions energy: -929.384 where: short stacking energy: -377.371 Base-Backbone interact. energy: 0.735 local terms energy: -378.495490 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -120.796 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1306.155840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.155840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.338362 (E_RNA) where: Base-Base interactions energy: -945.498 where: short stacking energy: -384.199 Base-Backbone interact. energy: -0.300 local terms energy: -362.541161 where: bonds (distance) C4'-P energy: -74.312 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -110.307 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1224.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.343145 (E_RNA) where: Base-Base interactions energy: -866.566 where: short stacking energy: -343.421 Base-Backbone interact. energy: -1.310 local terms energy: -358.467827 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -73.010 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -109.845 Dist. restrs. and SS energy: 1.750 (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: 187 Temperature: 1.100000 Total energy: -1205.412064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.412064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.756419 (E_RNA) where: Base-Base interactions energy: -865.481 where: short stacking energy: -348.132 Base-Backbone interact. energy: -2.204 local terms energy: -340.071636 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -103.502 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1171.078759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.078759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.934082 (E_RNA) where: Base-Base interactions energy: -839.903 where: short stacking energy: -347.567 Base-Backbone interact. energy: 0.492 local terms energy: -334.523845 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -100.597 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1144.253929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.253929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.994304 (E_RNA) where: Base-Base interactions energy: -820.319 where: short stacking energy: -358.631 Base-Backbone interact. energy: -0.316 local terms energy: -327.358759 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -100.878 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1156.371827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.371827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.177633 (E_RNA) where: Base-Base interactions energy: -820.726 where: short stacking energy: -343.837 Base-Backbone interact. energy: -0.274 local terms energy: -337.177601 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -111.951 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1088.551167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.551167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.660097 (E_RNA) where: Base-Base interactions energy: -766.493 where: short stacking energy: -303.301 Base-Backbone interact. energy: -0.486 local terms energy: -325.158311 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1027.767004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.767004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.788300 (E_RNA) where: Base-Base interactions energy: -743.654 where: short stacking energy: -299.340 Base-Backbone interact. energy: 3.938 local terms energy: -292.072983 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -78.079 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1337.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.672187 (E_RNA) where: Base-Base interactions energy: -949.240 where: short stacking energy: -398.010 Base-Backbone interact. energy: -1.971 local terms energy: -387.461564 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -75.467 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -117.008 Dist. restrs. and SS energy: 1.546 (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: 188 Temperature: 0.950000 Total energy: -1318.078544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.078544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.894054 (E_RNA) where: Base-Base interactions energy: -931.477 where: short stacking energy: -396.760 Base-Backbone interact. energy: -1.254 local terms energy: -388.162960 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -120.875 Dist. restrs. and SS energy: 2.816 (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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1249.751380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.751380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.934622 (E_RNA) where: Base-Base interactions energy: -907.074 where: short stacking energy: -362.098 Base-Backbone interact. energy: -1.042 local terms energy: -342.817846 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -98.765 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1286.420424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.420424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.165821 (E_RNA) where: Base-Base interactions energy: -937.962 where: short stacking energy: -373.572 Base-Backbone interact. energy: -0.582 local terms energy: -350.621967 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -111.543 Dist. restrs. and SS energy: 2.745 (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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1176.657030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.657030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.626731 (E_RNA) where: Base-Base interactions energy: -847.753 where: short stacking energy: -338.711 Base-Backbone interact. energy: -0.879 local terms energy: -330.293991 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1207.354123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.354123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.947449 (E_RNA) where: Base-Base interactions energy: -878.272 where: short stacking energy: -354.465 Base-Backbone interact. energy: 5.956 local terms energy: -337.631810 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1185.021364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.021364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.131731 (E_RNA) where: Base-Base interactions energy: -840.369 where: short stacking energy: -330.682 Base-Backbone interact. energy: -0.521 local terms energy: -346.241763 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -102.902 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1114.319441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.310484 (E_RNA) where: Base-Base interactions energy: -801.269 where: short stacking energy: -323.327 Base-Backbone interact. energy: -0.825 local terms energy: -314.216124 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1079.769135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.769135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.101965 (E_RNA) where: Base-Base interactions energy: -760.879 where: short stacking energy: -306.587 Base-Backbone interact. energy: 0.361 local terms energy: -321.583905 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -81.740 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1078.067002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.067002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.380601 (E_RNA) where: Base-Base interactions energy: -774.815 where: short stacking energy: -321.124 Base-Backbone interact. energy: -1.303 local terms energy: -306.263211 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1340.778159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.778159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.383182 (E_RNA) where: Base-Base interactions energy: -941.819 where: short stacking energy: -386.692 Base-Backbone interact. energy: -0.993 local terms energy: -399.570891 where: bonds (distance) C4'-P energy: -70.536 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -117.021 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1313.575145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.575145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.833556 (E_RNA) where: Base-Base interactions energy: -927.069 where: short stacking energy: -383.618 Base-Backbone interact. energy: -1.109 local terms energy: -386.655625 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -121.140 Dist. restrs. and SS energy: 1.258 (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: 189 Temperature: 1.000000 Total energy: -1251.427087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.899638 (E_RNA) where: Base-Base interactions energy: -890.978 where: short stacking energy: -360.004 Base-Backbone interact. energy: 0.116 local terms energy: -363.037785 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: 2.473 (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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1297.349299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.349299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.614973 (E_RNA) where: Base-Base interactions energy: -953.471 where: short stacking energy: -372.462 Base-Backbone interact. energy: -0.572 local terms energy: -345.571962 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -75.847 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -106.707 Dist. restrs. and SS energy: 2.266 (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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1195.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.918872 (E_RNA) where: Base-Base interactions energy: -852.367 where: short stacking energy: -347.458 Base-Backbone interact. energy: -0.860 local terms energy: -343.691454 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -96.153 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1195.131327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.131327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.637990 (E_RNA) where: Base-Base interactions energy: -849.379 where: short stacking energy: -343.465 Base-Backbone interact. energy: -1.235 local terms energy: -347.023712 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -108.153 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1156.572472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.885138 (E_RNA) where: Base-Base interactions energy: -825.618 where: short stacking energy: -335.095 Base-Backbone interact. energy: -0.685 local terms energy: -331.582003 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -100.247 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1085.637310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.637310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.790027 (E_RNA) where: Base-Base interactions energy: -794.101 where: short stacking energy: -320.199 Base-Backbone interact. energy: -1.645 local terms energy: -293.044992 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -92.689 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1103.047172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.093822 (E_RNA) where: Base-Base interactions energy: -784.009 where: short stacking energy: -315.069 Base-Backbone interact. energy: -1.795 local terms energy: -320.289606 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -92.781 Dist. restrs. and SS energy: 3.047 (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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1083.868055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.868055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.056145 (E_RNA) where: Base-Base interactions energy: -772.264 where: short stacking energy: -327.262 Base-Backbone interact. energy: -0.995 local terms energy: -312.796933 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -95.314 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1328.220645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.220645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.128598 (E_RNA) where: Base-Base interactions energy: -949.916 where: short stacking energy: -390.306 Base-Backbone interact. energy: -0.276 local terms energy: -379.936711 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -80.854 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -123.453 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1318.226880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.226880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.891967 (E_RNA) where: Base-Base interactions energy: -950.211 where: short stacking energy: -385.853 Base-Backbone interact. energy: 2.372 local terms energy: -372.052814 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1246.626687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.626687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.135835 (E_RNA) where: Base-Base interactions energy: -885.278 where: short stacking energy: -372.800 Base-Backbone interact. energy: 0.980 local terms energy: -363.837473 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -105.609 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1320.303478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.303478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.094837 (E_RNA) where: Base-Base interactions energy: -955.698 where: short stacking energy: -367.676 Base-Backbone interact. energy: 0.996 local terms energy: -367.392897 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -115.007 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1205.557998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.557998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.423981 (E_RNA) where: Base-Base interactions energy: -849.537 where: short stacking energy: -359.733 Base-Backbone interact. energy: -1.351 local terms energy: -357.684624 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -103.108 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1184.529173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.529173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.528967 (E_RNA) where: Base-Base interactions energy: -815.839 where: short stacking energy: -321.258 Base-Backbone interact. energy: -0.799 local terms energy: -369.890823 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -107.317 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1150.506790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.506790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.166099 (E_RNA) where: Base-Base interactions energy: -826.687 where: short stacking energy: -347.786 Base-Backbone interact. energy: -0.321 local terms energy: -325.157633 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -102.015 Dist. restrs. and SS energy: 1.659 (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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1093.443209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.443209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.898891 (E_RNA) where: Base-Base interactions energy: -794.036 where: short stacking energy: -318.571 Base-Backbone interact. energy: -0.391 local terms energy: -301.675544 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -90.146 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1135.584656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.584656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.299888 (E_RNA) where: Base-Base interactions energy: -814.260 where: short stacking energy: -338.520 Base-Backbone interact. energy: -1.106 local terms energy: -321.934027 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -105.223 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1092.945996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.945996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.106546 (E_RNA) where: Base-Base interactions energy: -787.176 where: short stacking energy: -317.705 Base-Backbone interact. energy: 1.752 local terms energy: -308.682363 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -90.368 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1336.725579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.725579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.857352 (E_RNA) where: Base-Base interactions energy: -948.317 where: short stacking energy: -397.724 Base-Backbone interact. energy: -0.956 local terms energy: -389.584432 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -70.364 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -116.709 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1310.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.747222 (E_RNA) where: Base-Base interactions energy: -932.588 where: short stacking energy: -374.519 Base-Backbone interact. energy: 0.913 local terms energy: -381.072787 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -56.705 tors. eta vs tors. theta energy: -112.735 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1272.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.053303 (E_RNA) where: Base-Base interactions energy: -899.931 where: short stacking energy: -361.258 Base-Backbone interact. energy: 2.407 local terms energy: -377.529454 where: bonds (distance) C4'-P energy: -67.733 bonds (distance) P-C4' energy: -75.979 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -53.935 tors. eta vs tors. theta energy: -109.277 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1310.382613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.382613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.127968 (E_RNA) where: Base-Base interactions energy: -957.230 where: short stacking energy: -369.453 Base-Backbone interact. energy: -0.926 local terms energy: -353.972276 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -103.156 Dist. restrs. and SS energy: 1.745 (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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1198.840590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.840590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.356551 (E_RNA) where: Base-Base interactions energy: -863.062 where: short stacking energy: -360.691 Base-Backbone interact. energy: -0.626 local terms energy: -336.668568 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -70.640 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1195.510757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.510757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.750282 (E_RNA) where: Base-Base interactions energy: -858.345 where: short stacking energy: -360.422 Base-Backbone interact. energy: 0.837 local terms energy: -341.242697 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -107.219 Dist. restrs. and SS energy: 3.240 (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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1139.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.283199 (E_RNA) where: Base-Base interactions energy: -800.042 where: short stacking energy: -329.912 Base-Backbone interact. energy: 1.153 local terms energy: -344.384079 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -101.222 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1089.862894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.862894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.668179 (E_RNA) where: Base-Base interactions energy: -793.600 where: short stacking energy: -303.334 Base-Backbone interact. energy: 4.203 local terms energy: -302.270512 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -82.771 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1138.989342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.989342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.024960 (E_RNA) where: Base-Base interactions energy: -813.766 where: short stacking energy: -342.805 Base-Backbone interact. energy: -0.422 local terms energy: -327.166362 where: bonds (distance) C4'-P energy: -60.656 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -103.879 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1105.336311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.336311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.423504 (E_RNA) where: Base-Base interactions energy: -804.209 where: short stacking energy: -320.695 Base-Backbone interact. energy: -0.427 local terms energy: -303.787750 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -90.820 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1306.368180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.368180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.918665 (E_RNA) where: Base-Base interactions energy: -916.831 where: short stacking energy: -374.815 Base-Backbone interact. energy: -0.439 local terms energy: -391.648907 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -62.939 tors. eta vs tors. theta energy: -113.038 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1304.139993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.139993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.263351 (E_RNA) where: Base-Base interactions energy: -922.629 where: short stacking energy: -392.793 Base-Backbone interact. energy: -0.583 local terms energy: -383.050970 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1310.267814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.408812 (E_RNA) where: Base-Base interactions energy: -943.546 where: short stacking energy: -370.773 Base-Backbone interact. energy: -1.592 local terms energy: -371.271208 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -70.518 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -107.746 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1224.906956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.906956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.413813 (E_RNA) where: Base-Base interactions energy: -870.347 where: short stacking energy: -358.188 Base-Backbone interact. energy: 0.080 local terms energy: -356.147305 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -107.868 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1207.863384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.863384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.207224 (E_RNA) where: Base-Base interactions energy: -843.454 where: short stacking energy: -353.173 Base-Backbone interact. energy: -1.122 local terms energy: -365.631676 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -113.446 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1162.044759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.044759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.910606 (E_RNA) where: Base-Base interactions energy: -834.431 where: short stacking energy: -343.000 Base-Backbone interact. energy: -0.250 local terms energy: -331.229836 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -95.955 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1160.359160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.359160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.747882 (E_RNA) where: Base-Base interactions energy: -821.050 where: short stacking energy: -335.371 Base-Backbone interact. energy: -1.753 local terms energy: -340.157648 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -70.898 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -102.541 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1116.352860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.352860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.374107 (E_RNA) where: Base-Base interactions energy: -800.946 where: short stacking energy: -323.272 Base-Backbone interact. energy: -0.525 local terms energy: -316.902909 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -95.420 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1079.037619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.037619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.133158 (E_RNA) where: Base-Base interactions energy: -771.961 where: short stacking energy: -311.599 Base-Backbone interact. energy: -0.922 local terms energy: -308.250021 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -70.069 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -98.515 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1100.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.770764 (E_RNA) where: Base-Base interactions energy: -793.163 where: short stacking energy: -329.902 Base-Backbone interact. energy: -1.150 local terms energy: -311.457438 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -96.350 Dist. restrs. and SS energy: 5.302 (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: 193 Temperature: 0.900000 Total energy: -1314.455662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.455662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.638577 (E_RNA) where: Base-Base interactions energy: -943.499 where: short stacking energy: -384.931 Base-Backbone interact. energy: -0.699 local terms energy: -374.440520 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -77.480 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -113.860 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1322.155051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.155051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.764457 (E_RNA) where: Base-Base interactions energy: -952.617 where: short stacking energy: -374.339 Base-Backbone interact. energy: -0.598 local terms energy: -375.549243 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -67.429 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -110.424 Dist. restrs. and SS energy: 6.609 (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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1267.771804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.771804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.720400 (E_RNA) where: Base-Base interactions energy: -912.079 where: short stacking energy: -370.640 Base-Backbone interact. energy: 0.487 local terms energy: -358.128542 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -79.563 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -109.237 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1236.775811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.775811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.033525 (E_RNA) where: Base-Base interactions energy: -898.310 where: short stacking energy: -369.472 Base-Backbone interact. energy: -0.906 local terms energy: -339.816925 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -107.573 Dist. restrs. and SS energy: 2.258 (S_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: 193 Temperature: 1.100000 Total energy: -1214.723047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.723047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.067290 (E_RNA) where: Base-Base interactions energy: -877.558 where: short stacking energy: -353.172 Base-Backbone interact. energy: -0.585 local terms energy: -338.923486 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -103.890 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1160.634060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.634060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.527081 (E_RNA) where: Base-Base interactions energy: -832.051 where: short stacking energy: -326.583 Base-Backbone interact. energy: -0.199 local terms energy: -330.843466 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -96.089 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1154.057615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.057615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.776365 (E_RNA) where: Base-Base interactions energy: -808.839 where: short stacking energy: -317.614 Base-Backbone interact. energy: -0.429 local terms energy: -346.508266 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -73.259 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -101.036 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1135.336805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.336805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.492638 (E_RNA) where: Base-Base interactions energy: -819.018 where: short stacking energy: -321.214 Base-Backbone interact. energy: -0.679 local terms energy: -317.796295 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -98.791 Dist. restrs. and SS energy: 2.156 (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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1074.306127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.306127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.975030 (E_RNA) where: Base-Base interactions energy: -770.405 where: short stacking energy: -311.392 Base-Backbone interact. energy: 0.295 local terms energy: -305.865578 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -95.402 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1104.507696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.507696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.621609 (E_RNA) where: Base-Base interactions energy: -795.628 where: short stacking energy: -309.306 Base-Backbone interact. energy: -0.412 local terms energy: -310.581926 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -72.270 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -93.608 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1306.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.775476 (E_RNA) where: Base-Base interactions energy: -935.035 where: short stacking energy: -383.755 Base-Backbone interact. energy: -0.269 local terms energy: -372.471987 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -119.449 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1351.088144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.088144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.440461 (E_RNA) where: Base-Base interactions energy: -974.077 where: short stacking energy: -391.101 Base-Backbone interact. energy: 2.552 local terms energy: -383.914797 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -61.582 tors. eta vs tors. theta energy: -114.598 Dist. restrs. and SS energy: 4.352 (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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1270.330269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.330269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.432451 (E_RNA) where: Base-Base interactions energy: -901.352 where: short stacking energy: -377.305 Base-Backbone interact. energy: -0.544 local terms energy: -370.536224 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -55.141 tors. eta vs tors. theta energy: -112.924 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1234.903347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.903347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.273048 (E_RNA) where: Base-Base interactions energy: -888.154 where: short stacking energy: -365.859 Base-Backbone interact. energy: -0.408 local terms energy: -349.710308 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -51.238 tors. eta vs tors. theta energy: -109.557 Dist. restrs. and SS energy: 3.370 (S_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: 194 Temperature: 1.100000 Total energy: -1215.573659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.573659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.054696 (E_RNA) where: Base-Base interactions energy: -854.960 where: short stacking energy: -349.543 Base-Backbone interact. energy: -0.582 local terms energy: -361.512884 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -109.404 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1158.939645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.939645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.577123 (E_RNA) where: Base-Base interactions energy: -825.969 where: short stacking energy: -324.358 Base-Backbone interact. energy: -1.148 local terms energy: -333.460270 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -72.762 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -96.586 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1128.222713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.222713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.316931 (E_RNA) where: Base-Base interactions energy: -794.842 where: short stacking energy: -313.907 Base-Backbone interact. energy: -1.235 local terms energy: -335.240004 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -94.620 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1133.204309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.204309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.576734 (E_RNA) where: Base-Base interactions energy: -809.818 where: short stacking energy: -318.748 Base-Backbone interact. energy: -1.539 local terms energy: -324.509821 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -93.344 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1109.287735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.287735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.220721 (E_RNA) where: Base-Base interactions energy: -819.898 where: short stacking energy: -333.758 Base-Backbone interact. energy: -0.965 local terms energy: -291.358186 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -99.816 Dist. restrs. and SS energy: 2.933 (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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1046.851588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.851588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.073816 (E_RNA) where: Base-Base interactions energy: -777.252 where: short stacking energy: -307.204 Base-Backbone interact. energy: 0.315 local terms energy: -272.136761 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -80.934 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: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1328.548509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.548509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.605197 (E_RNA) where: Base-Base interactions energy: -955.030 where: short stacking energy: -398.363 Base-Backbone interact. energy: -0.060 local terms energy: -374.514785 where: bonds (distance) C4'-P energy: -69.899 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -75.601 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -116.916 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1299.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.130463 (E_RNA) where: Base-Base interactions energy: -920.512 where: short stacking energy: -372.755 Base-Backbone interact. energy: -1.713 local terms energy: -379.905467 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -72.844 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -114.870 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1305.267883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.267883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.717182 (E_RNA) where: Base-Base interactions energy: -940.968 where: short stacking energy: -362.172 Base-Backbone interact. energy: 0.384 local terms energy: -369.133365 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -108.600 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1232.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.620174 (E_RNA) where: Base-Base interactions energy: -870.681 where: short stacking energy: -342.316 Base-Backbone interact. energy: -0.053 local terms energy: -363.886250 where: bonds (distance) C4'-P energy: -68.385 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -104.067 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1225.752272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.752272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.517163 (E_RNA) where: Base-Base interactions energy: -863.400 where: short stacking energy: -355.841 Base-Backbone interact. energy: -0.673 local terms energy: -364.443696 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1184.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.462266 (E_RNA) where: Base-Base interactions energy: -849.827 where: short stacking energy: -340.129 Base-Backbone interact. energy: -0.244 local terms energy: -336.390857 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -99.374 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1162.989897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.989897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.943240 (E_RNA) where: Base-Base interactions energy: -822.040 where: short stacking energy: -347.660 Base-Backbone interact. energy: -0.353 local terms energy: -343.550226 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -78.871 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -107.320 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1122.808535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.808535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.774985 (E_RNA) where: Base-Base interactions energy: -807.535 where: short stacking energy: -319.751 Base-Backbone interact. energy: 1.530 local terms energy: -318.770037 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1102.029534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.029534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.596853 (E_RNA) where: Base-Base interactions energy: -789.511 where: short stacking energy: -323.207 Base-Backbone interact. energy: -0.844 local terms energy: -315.241184 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -99.800 Dist. restrs. and SS energy: 3.567 (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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1041.614062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.614062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.491851 (E_RNA) where: Base-Base interactions energy: -759.383 where: short stacking energy: -294.792 Base-Backbone interact. energy: 3.382 local terms energy: -290.490382 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: 4.878 (S_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: 196 Temperature: 0.900000 Total energy: -1332.257382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.257382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.516264 (E_RNA) where: Base-Base interactions energy: -942.675 where: short stacking energy: -387.831 Base-Backbone interact. energy: 1.319 local terms energy: -392.160864 where: bonds (distance) C4'-P energy: -67.866 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -79.319 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -120.574 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1285.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.078189 (E_RNA) where: Base-Base interactions energy: -907.222 where: short stacking energy: -377.105 Base-Backbone interact. energy: 0.348 local terms energy: -380.204014 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -116.139 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1311.964511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.964511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.758683 (E_RNA) where: Base-Base interactions energy: -952.102 where: short stacking energy: -386.888 Base-Backbone interact. energy: -0.394 local terms energy: -363.262382 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -113.677 Dist. restrs. and SS energy: 3.794 (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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1243.748892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.748892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.118725 (E_RNA) where: Base-Base interactions energy: -891.014 where: short stacking energy: -372.009 Base-Backbone interact. energy: -0.396 local terms energy: -354.708373 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -71.237 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -112.438 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1232.301566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.794942 (E_RNA) where: Base-Base interactions energy: -871.879 where: short stacking energy: -362.863 Base-Backbone interact. energy: -1.232 local terms energy: -360.683443 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -117.455 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1173.616318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.616318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.998713 (E_RNA) where: Base-Base interactions energy: -856.472 where: short stacking energy: -349.131 Base-Backbone interact. energy: -1.233 local terms energy: -317.293536 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -67.197 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -100.669 Dist. restrs. and SS energy: 1.382 (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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1175.401557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.401557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.332029 (E_RNA) where: Base-Base interactions energy: -845.189 where: short stacking energy: -337.669 Base-Backbone interact. energy: 0.591 local terms energy: -333.616953 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -67.598 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -110.508 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1125.860377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.860377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.574831 (E_RNA) where: Base-Base interactions energy: -801.566 where: short stacking energy: -326.433 Base-Backbone interact. energy: -0.278 local terms energy: -326.730981 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1131.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.310883 (E_RNA) where: Base-Base interactions energy: -816.380 where: short stacking energy: -324.861 Base-Backbone interact. energy: -1.022 local terms energy: -315.908040 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -89.874 Dist. restrs. and SS energy: 1.679 (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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1014.263280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.263280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.631722 (E_RNA) where: Base-Base interactions energy: -709.465 where: short stacking energy: -278.450 Base-Backbone interact. energy: -1.787 local terms energy: -307.379784 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: 4.368 (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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1327.428793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.428793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.052535 (E_RNA) where: Base-Base interactions energy: -936.638 where: short stacking energy: -402.536 Base-Backbone interact. energy: -0.646 local terms energy: -391.768420 where: bonds (distance) C4'-P energy: -63.728 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -82.514 flat angles P-C4'-P energy: -61.639 tors. eta vs tors. theta energy: -119.937 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1292.642336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.642336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.631249 (E_RNA) where: Base-Base interactions energy: -923.672 where: short stacking energy: -382.250 Base-Backbone interact. energy: -0.530 local terms energy: -370.428873 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -76.957 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -111.308 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1302.144516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.144516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.350805 (E_RNA) where: Base-Base interactions energy: -938.107 where: short stacking energy: -382.585 Base-Backbone interact. energy: -0.594 local terms energy: -366.650057 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -58.900 tors. eta vs tors. theta energy: -111.582 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1256.541018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.541018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.066377 (E_RNA) where: Base-Base interactions energy: -891.844 where: short stacking energy: -366.747 Base-Backbone interact. energy: 0.090 local terms energy: -367.312108 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -113.637 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1235.259667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.259667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.797697 (E_RNA) where: Base-Base interactions energy: -894.620 where: short stacking energy: -369.934 Base-Backbone interact. energy: 0.250 local terms energy: -343.427672 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -112.741 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1194.553323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.641621 (E_RNA) where: Base-Base interactions energy: -845.130 where: short stacking energy: -352.749 Base-Backbone interact. energy: -0.981 local terms energy: -352.307723 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -106.455 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1141.107744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.107744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.390886 (E_RNA) where: Base-Base interactions energy: -828.208 where: short stacking energy: -339.729 Base-Backbone interact. energy: -1.264 local terms energy: -312.919402 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -100.716 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1130.768909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.768909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.515575 (E_RNA) where: Base-Base interactions energy: -806.702 where: short stacking energy: -313.189 Base-Backbone interact. energy: -0.463 local terms energy: -324.350121 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -93.364 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1130.061396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.061396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.187411 (E_RNA) where: Base-Base interactions energy: -819.096 where: short stacking energy: -324.153 Base-Backbone interact. energy: -0.512 local terms energy: -312.686191 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -99.764 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1028.238218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.238218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.307211 (E_RNA) where: Base-Base interactions energy: -737.990 where: short stacking energy: -290.906 Base-Backbone interact. energy: 0.497 local terms energy: -294.814504 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: 4.069 (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: 198 Temperature: 0.900000 Total energy: -1322.865294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.865294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.738004 (E_RNA) where: Base-Base interactions energy: -942.621 where: short stacking energy: -395.721 Base-Backbone interact. energy: -0.725 local terms energy: -382.391961 where: bonds (distance) C4'-P energy: -71.741 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -60.029 tors. eta vs tors. theta energy: -117.905 Dist. restrs. and SS energy: 2.873 (S_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: 198 Temperature: 0.950000 Total energy: -1287.410572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.300969 (E_RNA) where: Base-Base interactions energy: -915.311 where: short stacking energy: -390.662 Base-Backbone interact. energy: -0.119 local terms energy: -373.870131 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -57.579 tors. eta vs tors. theta energy: -119.038 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1307.205287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.205287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.530382 (E_RNA) where: Base-Base interactions energy: -944.079 where: short stacking energy: -372.437 Base-Backbone interact. energy: -1.939 local terms energy: -364.512327 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -110.279 Dist. restrs. and SS energy: 3.325 (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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1242.760368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.760368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.471268 (E_RNA) where: Base-Base interactions energy: -873.163 where: short stacking energy: -358.705 Base-Backbone interact. energy: -0.231 local terms energy: -371.077715 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -82.190 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -109.052 Dist. restrs. and SS energy: 1.711 (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: 198 Temperature: 1.100000 Total energy: -1218.105910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.105910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.127115 (E_RNA) where: Base-Base interactions energy: -875.179 where: short stacking energy: -370.187 Base-Backbone interact. energy: -0.237 local terms energy: -345.710945 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 3.021 (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: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1183.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.599452 (E_RNA) where: Base-Base interactions energy: -859.436 where: short stacking energy: -348.943 Base-Backbone interact. energy: -0.996 local terms energy: -325.167367 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -100.120 Dist. restrs. and SS energy: 2.037 (S_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: -1163.464771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.464771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.112518 (E_RNA) where: Base-Base interactions energy: -827.198 where: short stacking energy: -340.377 Base-Backbone interact. energy: -1.141 local terms energy: -336.773278 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -114.304 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1149.944821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.944821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.124792 (E_RNA) where: Base-Base interactions energy: -833.636 where: short stacking energy: -345.584 Base-Backbone interact. energy: -1.400 local terms energy: -316.088013 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -99.095 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1088.919811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.919811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.567709 (E_RNA) where: Base-Base interactions energy: -785.073 where: short stacking energy: -313.104 Base-Backbone interact. energy: 2.468 local terms energy: -307.962589 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -98.064 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1044.451840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.451840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.201135 (E_RNA) where: Base-Base interactions energy: -766.388 where: short stacking energy: -308.398 Base-Backbone interact. energy: 3.664 local terms energy: -284.477097 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -86.677 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1332.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.456174 (E_RNA) where: Base-Base interactions energy: -947.198 where: short stacking energy: -393.090 Base-Backbone interact. energy: -0.507 local terms energy: -385.827904 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -79.910 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -119.414 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1325.862552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.862552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.019397 (E_RNA) where: Base-Base interactions energy: -952.489 where: short stacking energy: -392.889 Base-Backbone interact. energy: -1.063 local terms energy: -376.467200 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -76.962 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -111.909 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1275.601950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.601950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.655322 (E_RNA) where: Base-Base interactions energy: -905.432 where: short stacking energy: -378.223 Base-Backbone interact. energy: -1.105 local terms energy: -371.118079 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -81.354 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -115.506 Dist. restrs. and SS energy: 2.053 (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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1266.664387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.664387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.233085 (E_RNA) where: Base-Base interactions energy: -888.750 where: short stacking energy: -362.394 Base-Backbone interact. energy: -0.196 local terms energy: -380.287009 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -59.702 tors. eta vs tors. theta energy: -111.508 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1221.669867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.669867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.293936 (E_RNA) where: Base-Base interactions energy: -881.453 where: short stacking energy: -357.705 Base-Backbone interact. energy: -0.343 local terms energy: -341.497991 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -108.869 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1173.360100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.360100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.510682 (E_RNA) where: Base-Base interactions energy: -844.576 where: short stacking energy: -345.195 Base-Backbone interact. energy: -0.465 local terms energy: -329.470086 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -98.985 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1149.225361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.225361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.392974 (E_RNA) where: Base-Base interactions energy: -804.385 where: short stacking energy: -321.134 Base-Backbone interact. energy: -1.524 local terms energy: -345.484214 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 2.168 (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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1128.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.101832 (E_RNA) where: Base-Base interactions energy: -808.212 where: short stacking energy: -324.221 Base-Backbone interact. energy: -1.409 local terms energy: -320.481672 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -95.953 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1133.448762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.448762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.440033 (E_RNA) where: Base-Base interactions energy: -811.031 where: short stacking energy: -338.117 Base-Backbone interact. energy: -1.394 local terms energy: -323.014977 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1009.734358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.734358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.837943 (E_RNA) where: Base-Base interactions energy: -736.930 where: short stacking energy: -295.534 Base-Backbone interact. energy: 3.893 local terms energy: -280.801036 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -76.411 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1340.653848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.653848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.574078 (E_RNA) where: Base-Base interactions energy: -963.120 where: short stacking energy: -388.957 Base-Backbone interact. energy: -1.519 local terms energy: -380.935615 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -60.543 tors. eta vs tors. theta energy: -112.036 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1325.209574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.209574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.658999 (E_RNA) where: Base-Base interactions energy: -928.825 where: short stacking energy: -404.353 Base-Backbone interact. energy: 0.323 local terms energy: -398.156756 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -80.724 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -117.339 Dist. restrs. and SS energy: 1.449 (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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1272.263164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.263164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.650944 (E_RNA) where: Base-Base interactions energy: -892.852 where: short stacking energy: -377.095 Base-Backbone interact. energy: -0.405 local terms energy: -381.394122 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -70.799 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -111.181 Dist. restrs. and SS energy: 2.388 (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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1220.802714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.802714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.824468 (E_RNA) where: Base-Base interactions energy: -878.789 where: short stacking energy: -348.797 Base-Backbone interact. energy: -0.344 local terms energy: -344.690922 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -110.578 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1191.080646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.080646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.195326 (E_RNA) where: Base-Base interactions energy: -842.599 where: short stacking energy: -343.246 Base-Backbone interact. energy: -0.027 local terms energy: -350.569296 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -103.423 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1214.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.632684 (E_RNA) where: Base-Base interactions energy: -856.732 where: short stacking energy: -346.203 Base-Backbone interact. energy: -1.070 local terms energy: -358.831176 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -72.390 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -103.818 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1170.278713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.278713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.899489 (E_RNA) where: Base-Base interactions energy: -826.616 where: short stacking energy: -321.394 Base-Backbone interact. energy: -0.102 local terms energy: -346.245839 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -102.754 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1096.417437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.417437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.583912 (E_RNA) where: Base-Base interactions energy: -789.203 where: short stacking energy: -317.809 Base-Backbone interact. energy: 1.649 local terms energy: -310.030056 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1087.576226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.576226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.363715 (E_RNA) where: Base-Base interactions energy: -775.588 where: short stacking energy: -313.661 Base-Backbone interact. energy: -0.203 local terms energy: -312.572908 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -98.285 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1008.997036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.997036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.772983 (E_RNA) where: Base-Base interactions energy: -716.564 where: short stacking energy: -297.005 Base-Backbone interact. energy: -1.061 local terms energy: -297.148476 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1339.288220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.288220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.454274 (E_RNA) where: Base-Base interactions energy: -959.825 where: short stacking energy: -371.706 Base-Backbone interact. energy: -1.064 local terms energy: -381.565073 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: 3.166 (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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1300.405524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.405524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.879105 (E_RNA) where: Base-Base interactions energy: -917.244 where: short stacking energy: -376.054 Base-Backbone interact. energy: -0.031 local terms energy: -384.603292 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -117.572 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1268.723060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.723060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.141620 (E_RNA) where: Base-Base interactions energy: -905.092 where: short stacking energy: -382.227 Base-Backbone interact. energy: -0.410 local terms energy: -364.639705 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -115.477 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1237.317671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.317671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.339557 (E_RNA) where: Base-Base interactions energy: -878.359 where: short stacking energy: -374.275 Base-Backbone interact. energy: 0.273 local terms energy: -361.253516 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -108.030 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1202.137731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.137731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.314552 (E_RNA) where: Base-Base interactions energy: -866.896 where: short stacking energy: -350.153 Base-Backbone interact. energy: -0.545 local terms energy: -336.873742 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -44.923 tors. eta vs tors. theta energy: -106.514 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1198.080111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.080111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.336990 (E_RNA) where: Base-Base interactions energy: -858.774 where: short stacking energy: -355.719 Base-Backbone interact. energy: -0.243 local terms energy: -341.319813 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -63.008 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -108.615 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1171.963098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.963098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.624505 (E_RNA) where: Base-Base interactions energy: -828.089 where: short stacking energy: -349.576 Base-Backbone interact. energy: -1.612 local terms energy: -343.923152 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -110.757 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1122.101170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.101170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.828144 (E_RNA) where: Base-Base interactions energy: -810.030 where: short stacking energy: -329.205 Base-Backbone interact. energy: -0.987 local terms energy: -313.810871 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -108.565 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1112.006604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.006604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.100742 (E_RNA) where: Base-Base interactions energy: -798.900 where: short stacking energy: -319.754 Base-Backbone interact. energy: -1.338 local terms energy: -313.863348 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -100.792 Dist. restrs. and SS energy: 2.094 (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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1029.840142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.426961 (E_RNA) where: Base-Base interactions energy: -732.377 where: short stacking energy: -289.218 Base-Backbone interact. energy: 4.005 local terms energy: -305.054779 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -87.884 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1346.966587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.690896 (E_RNA) where: Base-Base interactions energy: -963.134 where: short stacking energy: -380.823 Base-Backbone interact. energy: -1.777 local terms energy: -384.779915 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -76.936 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -112.273 Dist. restrs. and SS energy: 2.724 (S_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: 202 Temperature: 0.950000 Total energy: -1300.704072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.704072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.069571 (E_RNA) where: Base-Base interactions energy: -929.202 where: short stacking energy: -372.690 Base-Backbone interact. energy: -0.623 local terms energy: -373.244513 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -109.020 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1284.266109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.266109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.904631 (E_RNA) where: Base-Base interactions energy: -911.752 where: short stacking energy: -380.741 Base-Backbone interact. energy: -0.719 local terms energy: -373.432869 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -76.251 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -110.611 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1207.864527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.864527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.795124 (E_RNA) where: Base-Base interactions energy: -880.188 where: short stacking energy: -350.850 Base-Backbone interact. energy: -1.045 local terms energy: -328.562185 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -104.572 Dist. restrs. and SS energy: 1.931 (S_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: 202 Temperature: 1.100000 Total energy: -1202.988301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.988301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.886178 (E_RNA) where: Base-Base interactions energy: -861.243 where: short stacking energy: -351.396 Base-Backbone interact. energy: 0.169 local terms energy: -343.811751 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -106.186 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1190.130585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.130585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.640686 (E_RNA) where: Base-Base interactions energy: -829.049 where: short stacking energy: -341.018 Base-Backbone interact. energy: -1.047 local terms energy: -362.544264 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -107.201 Dist. restrs. and SS energy: 2.510 (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: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1152.787845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.787845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.770339 (E_RNA) where: Base-Base interactions energy: -817.182 where: short stacking energy: -333.522 Base-Backbone interact. energy: 0.790 local terms energy: -340.378285 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -74.699 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -100.739 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1132.296182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.296182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.465797 (E_RNA) where: Base-Base interactions energy: -812.956 where: short stacking energy: -333.782 Base-Backbone interact. energy: -1.068 local terms energy: -320.440883 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -100.952 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1065.154687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.154687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.296734 (E_RNA) where: Base-Base interactions energy: -763.233 where: short stacking energy: -306.518 Base-Backbone interact. energy: -0.467 local terms energy: -305.596939 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -84.806 Dist. restrs. and SS energy: 4.142 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1061.520807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.520807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.289046 (E_RNA) where: Base-Base interactions energy: -768.492 where: short stacking energy: -304.848 Base-Backbone interact. energy: 1.575 local terms energy: -297.372280 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -97.654 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1348.897659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.897659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.987191 (E_RNA) where: Base-Base interactions energy: -981.434 where: short stacking energy: -400.572 Base-Backbone interact. energy: -1.522 local terms energy: -370.030768 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -112.297 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1321.504086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.504086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.556052 (E_RNA) where: Base-Base interactions energy: -921.312 where: short stacking energy: -378.650 Base-Backbone interact. energy: -1.403 local terms energy: -399.841103 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -85.633 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -120.918 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1277.957567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.957567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.673361 (E_RNA) where: Base-Base interactions energy: -901.754 where: short stacking energy: -376.394 Base-Backbone interact. energy: 0.230 local terms energy: -378.149365 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -55.469 tors. eta vs tors. theta energy: -112.357 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1230.909073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.909073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.087338 (E_RNA) where: Base-Base interactions energy: -879.430 where: short stacking energy: -364.501 Base-Backbone interact. energy: -0.538 local terms energy: -353.118964 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -101.980 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1207.619961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.619961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.967349 (E_RNA) where: Base-Base interactions energy: -857.227 where: short stacking energy: -350.243 Base-Backbone interact. energy: -0.535 local terms energy: -352.258623 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -75.803 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -107.570 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1188.322275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.322275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.173645 (E_RNA) where: Base-Base interactions energy: -840.319 where: short stacking energy: -348.782 Base-Backbone interact. energy: 0.296 local terms energy: -351.150419 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -75.778 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -104.036 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1167.454952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.454952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.217937 (E_RNA) where: Base-Base interactions energy: -829.594 where: short stacking energy: -336.983 Base-Backbone interact. energy: 1.525 local terms energy: -343.448904 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -68.349 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -102.987 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1144.208050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.208050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.665449 (E_RNA) where: Base-Base interactions energy: -815.991 where: short stacking energy: -334.223 Base-Backbone interact. energy: 0.882 local terms energy: -331.556037 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -104.788 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1068.135947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.135947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.418329 (E_RNA) where: Base-Base interactions energy: -784.891 where: short stacking energy: -319.979 Base-Backbone interact. energy: 0.647 local terms energy: -287.173821 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -82.960 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1075.920564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.920564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.326490 (E_RNA) where: Base-Base interactions energy: -788.730 where: short stacking energy: -316.619 Base-Backbone interact. energy: -0.864 local terms energy: -290.732289 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -97.839 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1357.409526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.409526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.307569 (E_RNA) where: Base-Base interactions energy: -982.308 where: short stacking energy: -387.975 Base-Backbone interact. energy: 1.354 local terms energy: -380.353645 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -116.814 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1315.229509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.229509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.434919 (E_RNA) where: Base-Base interactions energy: -927.586 where: short stacking energy: -392.485 Base-Backbone interact. energy: -0.926 local terms energy: -388.923465 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -63.740 tors. eta vs tors. theta energy: -117.682 Dist. restrs. and SS energy: 2.205 (S_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: 204 Temperature: 1.000000 Total energy: -1246.030393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.030393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.288755 (E_RNA) where: Base-Base interactions energy: -887.677 where: short stacking energy: -355.533 Base-Backbone interact. energy: -0.258 local terms energy: -359.354305 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -67.033 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -109.049 Dist. restrs. and SS energy: 1.258 (S_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: 204 Temperature: 1.050000 Total energy: -1224.680847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.680847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.289145 (E_RNA) where: Base-Base interactions energy: -871.162 where: short stacking energy: -348.992 Base-Backbone interact. energy: -0.814 local terms energy: -354.312392 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -106.636 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1219.682877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.682877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.619925 (E_RNA) where: Base-Base interactions energy: -859.578 where: short stacking energy: -357.429 Base-Backbone interact. energy: -0.566 local terms energy: -361.475329 where: bonds (distance) C4'-P energy: -68.432 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -107.003 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1202.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.945245 (E_RNA) where: Base-Base interactions energy: -862.233 where: short stacking energy: -359.294 Base-Backbone interact. energy: 0.973 local terms energy: -344.685679 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -105.884 Dist. restrs. and SS energy: 3.893 (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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1178.114008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.114008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.634306 (E_RNA) where: Base-Base interactions energy: -838.021 where: short stacking energy: -338.693 Base-Backbone interact. energy: -0.118 local terms energy: -341.495109 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1147.398539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.398539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.201180 (E_RNA) where: Base-Base interactions energy: -828.109 where: short stacking energy: -342.737 Base-Backbone interact. energy: 0.050 local terms energy: -322.141834 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1097.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.771441 (E_RNA) where: Base-Base interactions energy: -797.496 where: short stacking energy: -347.063 Base-Backbone interact. energy: 1.019 local terms energy: -303.294223 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -103.099 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1070.698451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.698451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.190176 (E_RNA) where: Base-Base interactions energy: -785.715 where: short stacking energy: -312.757 Base-Backbone interact. energy: -0.350 local terms energy: -287.124337 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1339.069985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.069985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.353267 (E_RNA) where: Base-Base interactions energy: -961.210 where: short stacking energy: -393.232 Base-Backbone interact. energy: -2.166 local terms energy: -379.976409 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -70.573 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -117.802 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1314.683426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.683426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.777001 (E_RNA) where: Base-Base interactions energy: -941.765 where: short stacking energy: -368.914 Base-Backbone interact. energy: -1.867 local terms energy: -373.145076 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -59.555 tors. eta vs tors. theta energy: -111.048 Dist. restrs. and SS energy: 2.094 (S_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: 205 Temperature: 1.000000 Total energy: -1267.123898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.123898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.136987 (E_RNA) where: Base-Base interactions energy: -902.679 where: short stacking energy: -373.360 Base-Backbone interact. energy: -0.977 local terms energy: -365.480811 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -115.112 Dist. restrs. and SS energy: 2.013 (S_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: 205 Temperature: 1.050000 Total energy: -1255.498358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.498358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.212593 (E_RNA) where: Base-Base interactions energy: -885.814 where: short stacking energy: -367.633 Base-Backbone interact. energy: -0.071 local terms energy: -371.328042 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -113.914 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1205.295802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.295802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.674433 (E_RNA) where: Base-Base interactions energy: -858.838 where: short stacking energy: -349.238 Base-Backbone interact. energy: -0.646 local terms energy: -349.189987 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -108.613 Dist. restrs. and SS energy: 3.379 (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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1171.323757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.323757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.296027 (E_RNA) where: Base-Base interactions energy: -833.957 where: short stacking energy: -340.409 Base-Backbone interact. energy: -1.520 local terms energy: -337.819474 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -104.540 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1167.673701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.673701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.097854 (E_RNA) where: Base-Base interactions energy: -825.374 where: short stacking energy: -342.130 Base-Backbone interact. energy: -1.218 local terms energy: -343.506071 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -50.451 tors. eta vs tors. theta energy: -107.054 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1142.849589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.849589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.815043 (E_RNA) where: Base-Base interactions energy: -822.509 where: short stacking energy: -331.338 Base-Backbone interact. energy: 0.637 local terms energy: -323.942718 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -102.229 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1103.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.627063 (E_RNA) where: Base-Base interactions energy: -800.608 where: short stacking energy: -322.194 Base-Backbone interact. energy: -1.068 local terms energy: -303.951258 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -100.228 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1056.447019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.447019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.109019 (E_RNA) where: Base-Base interactions energy: -744.641 where: short stacking energy: -283.738 Base-Backbone interact. energy: 3.942 local terms energy: -317.409505 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -89.274 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1350.354759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.354759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.000674 (E_RNA) where: Base-Base interactions energy: -977.518 where: short stacking energy: -403.077 Base-Backbone interact. energy: -2.450 local terms energy: -374.032448 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -117.812 Dist. restrs. and SS energy: 3.646 (S_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: 206 Temperature: 0.950000 Total energy: -1320.031388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.031388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.559566 (E_RNA) where: Base-Base interactions energy: -940.554 where: short stacking energy: -388.318 Base-Backbone interact. energy: -1.067 local terms energy: -379.938614 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -55.285 tors. eta vs tors. theta energy: -114.759 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1258.261338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.261338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.134845 (E_RNA) where: Base-Base interactions energy: -889.418 where: short stacking energy: -361.991 Base-Backbone interact. energy: 0.101 local terms energy: -370.817935 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -68.160 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -110.300 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1246.057592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.057592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.977855 (E_RNA) where: Base-Base interactions energy: -902.507 where: short stacking energy: -385.840 Base-Backbone interact. energy: -0.020 local terms energy: -345.451087 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -74.056 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -111.729 Dist. restrs. and SS energy: 1.920 (S_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: 206 Temperature: 1.100000 Total energy: -1210.199698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.199698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.856109 (E_RNA) where: Base-Base interactions energy: -851.345 where: short stacking energy: -345.394 Base-Backbone interact. energy: -1.011 local terms energy: -359.500679 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -108.806 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1195.646016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.646016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.677453 (E_RNA) where: Base-Base interactions energy: -854.281 where: short stacking energy: -359.045 Base-Backbone interact. energy: -0.827 local terms energy: -342.569950 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -108.426 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1142.499062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.499062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.278381 (E_RNA) where: Base-Base interactions energy: -814.816 where: short stacking energy: -332.284 Base-Backbone interact. energy: -0.885 local terms energy: -329.577566 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -104.570 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1141.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.643730 (E_RNA) where: Base-Base interactions energy: -822.611 where: short stacking energy: -316.751 Base-Backbone interact. energy: -1.439 local terms energy: -319.593138 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -102.438 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1057.468387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.468387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.137587 (E_RNA) where: Base-Base interactions energy: -765.342 where: short stacking energy: -310.483 Base-Backbone interact. energy: 1.100 local terms energy: -295.895818 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1077.547138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.547138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.500344 (E_RNA) where: Base-Base interactions energy: -771.713 where: short stacking energy: -306.659 Base-Backbone interact. energy: -0.164 local terms energy: -307.624047 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -95.884 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1342.176604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.176604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.399564 (E_RNA) where: Base-Base interactions energy: -961.706 where: short stacking energy: -380.491 Base-Backbone interact. energy: -1.265 local terms energy: -382.429343 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -51.035 tors. eta vs tors. theta energy: -116.251 Dist. restrs. and SS energy: 3.223 (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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1313.958539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.210823 (E_RNA) where: Base-Base interactions energy: -938.405 where: short stacking energy: -385.900 Base-Backbone interact. energy: -0.752 local terms energy: -376.053112 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -114.285 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1253.621647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.621647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.702834 (E_RNA) where: Base-Base interactions energy: -902.449 where: short stacking energy: -368.745 Base-Backbone interact. energy: 1.372 local terms energy: -354.625780 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -74.409 flat angles C4'-P-C4' energy: -74.065 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -103.528 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1244.667304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.667304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.797874 (E_RNA) where: Base-Base interactions energy: -881.830 where: short stacking energy: -375.560 Base-Backbone interact. energy: -0.927 local terms energy: -364.041521 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -53.345 tors. eta vs tors. theta energy: -113.247 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1204.345693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.345693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.072337 (E_RNA) where: Base-Base interactions energy: -856.257 where: short stacking energy: -353.594 Base-Backbone interact. energy: -0.099 local terms energy: -349.716302 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -104.834 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1217.129058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.129058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.738367 (E_RNA) where: Base-Base interactions energy: -872.552 where: short stacking energy: -346.597 Base-Backbone interact. energy: -0.403 local terms energy: -345.782974 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -108.941 Dist. restrs. and SS energy: 1.609 (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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1158.097818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.097818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.107811 (E_RNA) where: Base-Base interactions energy: -833.009 where: short stacking energy: -329.393 Base-Backbone interact. energy: 0.973 local terms energy: -327.071087 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -104.873 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1140.878301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.878301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.746058 (E_RNA) where: Base-Base interactions energy: -804.266 where: short stacking energy: -325.532 Base-Backbone interact. energy: 1.822 local terms energy: -340.302375 where: bonds (distance) C4'-P energy: -63.862 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -102.078 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1063.970194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.970194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.313225 (E_RNA) where: Base-Base interactions energy: -772.697 where: short stacking energy: -300.420 Base-Backbone interact. energy: 0.145 local terms energy: -292.761325 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -93.206 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1073.503010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.503010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.991541 (E_RNA) where: Base-Base interactions energy: -777.240 where: short stacking energy: -304.461 Base-Backbone interact. energy: -0.174 local terms energy: -297.577538 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -91.626 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1328.108503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.108503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.149491 (E_RNA) where: Base-Base interactions energy: -960.634 where: short stacking energy: -397.966 Base-Backbone interact. energy: -0.780 local terms energy: -367.735918 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -115.566 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1328.012643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.012643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.211776 (E_RNA) where: Base-Base interactions energy: -948.136 where: short stacking energy: -381.239 Base-Backbone interact. energy: -1.073 local terms energy: -383.002124 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -75.402 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -55.748 tors. eta vs tors. theta energy: -110.163 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1269.989949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.989949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.612058 (E_RNA) where: Base-Base interactions energy: -914.363 where: short stacking energy: -355.720 Base-Backbone interact. energy: 0.355 local terms energy: -358.603925 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -105.680 Dist. restrs. and SS energy: 2.622 (S_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: 208 Temperature: 1.050000 Total energy: -1247.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.628361 (E_RNA) where: Base-Base interactions energy: -888.946 where: short stacking energy: -370.892 Base-Backbone interact. energy: -0.559 local terms energy: -360.848910 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -111.934 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1204.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.561898 (E_RNA) where: Base-Base interactions energy: -862.410 where: short stacking energy: -357.489 Base-Backbone interact. energy: -0.410 local terms energy: -343.742334 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -106.446 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1183.487329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.487329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.772576 (E_RNA) where: Base-Base interactions energy: -846.653 where: short stacking energy: -334.353 Base-Backbone interact. energy: 0.121 local terms energy: -338.240615 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -71.224 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -103.811 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1174.315821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.315821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.279756 (E_RNA) where: Base-Base interactions energy: -849.743 where: short stacking energy: -343.365 Base-Backbone interact. energy: -0.352 local terms energy: -327.184468 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -103.889 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1115.605033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.605033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.568699 (E_RNA) where: Base-Base interactions energy: -808.617 where: short stacking energy: -316.860 Base-Backbone interact. energy: -1.890 local terms energy: -306.061816 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -90.943 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1063.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.837852 (E_RNA) where: Base-Base interactions energy: -792.963 where: short stacking energy: -318.052 Base-Backbone interact. energy: 2.530 local terms energy: -277.404695 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 4.116 (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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1076.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.392175 (E_RNA) where: Base-Base interactions energy: -756.285 where: short stacking energy: -299.675 Base-Backbone interact. energy: -2.584 local terms energy: -322.523523 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -95.941 Dist. restrs. and SS energy: 4.748 (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: 209 Temperature: 0.900000 Total energy: -1344.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.741318 (E_RNA) where: Base-Base interactions energy: -967.887 where: short stacking energy: -393.242 Base-Backbone interact. energy: -1.537 local terms energy: -377.317295 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -120.062 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1334.330588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.330588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.689293 (E_RNA) where: Base-Base interactions energy: -975.534 where: short stacking energy: -380.176 Base-Backbone interact. energy: -2.675 local terms energy: -360.480605 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -112.312 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1264.922743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.922743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.171936 (E_RNA) where: Base-Base interactions energy: -913.698 where: short stacking energy: -364.539 Base-Backbone interact. energy: -1.253 local terms energy: -352.221100 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -105.789 Dist. restrs. and SS energy: 2.249 (S_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: 209 Temperature: 1.050000 Total energy: -1240.241281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.308919 (E_RNA) where: Base-Base interactions energy: -886.912 where: short stacking energy: -365.747 Base-Backbone interact. energy: -1.029 local terms energy: -354.679004 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -66.361 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -106.716 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1232.176796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.176796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.223060 (E_RNA) where: Base-Base interactions energy: -864.180 where: short stacking energy: -349.546 Base-Backbone interact. energy: -1.607 local terms energy: -369.435896 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -114.486 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1189.401439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.401439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.607781 (E_RNA) where: Base-Base interactions energy: -841.489 where: short stacking energy: -349.612 Base-Backbone interact. energy: -1.249 local terms energy: -349.870651 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -108.064 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1166.071625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.071625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.449283 (E_RNA) where: Base-Base interactions energy: -829.396 where: short stacking energy: -341.582 Base-Backbone interact. energy: -1.156 local terms energy: -337.897496 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -109.216 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1115.091783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.091783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.904046 (E_RNA) where: Base-Base interactions energy: -793.044 where: short stacking energy: -333.412 Base-Backbone interact. energy: -0.316 local terms energy: -324.544301 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -98.168 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1133.314419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.314419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.965565 (E_RNA) where: Base-Base interactions energy: -823.312 where: short stacking energy: -328.245 Base-Backbone interact. energy: -1.801 local terms energy: -311.852675 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -95.138 Dist. restrs. and SS energy: 3.651 (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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1050.858108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.858108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.128840 (E_RNA) where: Base-Base interactions energy: -748.929 where: short stacking energy: -300.128 Base-Backbone interact. energy: 3.683 local terms energy: -309.882167 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -92.003 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1346.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.033790 (E_RNA) where: Base-Base interactions energy: -964.363 where: short stacking energy: -394.625 Base-Backbone interact. energy: -1.029 local terms energy: -382.641949 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -81.348 flat angles P-C4'-P energy: -52.178 tors. eta vs tors. theta energy: -121.772 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1333.701313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.701313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.212953 (E_RNA) where: Base-Base interactions energy: -962.028 where: short stacking energy: -392.873 Base-Backbone interact. energy: -0.751 local terms energy: -374.636364 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -114.538 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1282.060725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.060725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.349468 (E_RNA) where: Base-Base interactions energy: -918.881 where: short stacking energy: -376.963 Base-Backbone interact. energy: -0.688 local terms energy: -364.780675 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -114.035 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1256.672389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.672389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.245140 (E_RNA) where: Base-Base interactions energy: -889.898 where: short stacking energy: -361.102 Base-Backbone interact. energy: -0.384 local terms energy: -368.963055 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -59.660 tors. eta vs tors. theta energy: -110.605 Dist. restrs. and SS energy: 2.573 (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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1241.928676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.928676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.331146 (E_RNA) where: Base-Base interactions energy: -872.053 where: short stacking energy: -363.471 Base-Backbone interact. energy: -0.684 local terms energy: -370.593986 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -112.070 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1173.663119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.663119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.299519 (E_RNA) where: Base-Base interactions energy: -849.251 where: short stacking energy: -347.365 Base-Backbone interact. energy: -0.209 local terms energy: -325.838806 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -104.743 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1144.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.206475 (E_RNA) where: Base-Base interactions energy: -819.231 where: short stacking energy: -318.692 Base-Backbone interact. energy: 1.756 local terms energy: -328.731347 where: bonds (distance) C4'-P energy: -65.863 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -96.508 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1138.608286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.608286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.549238 (E_RNA) where: Base-Base interactions energy: -841.713 where: short stacking energy: -343.358 Base-Backbone interact. energy: 4.948 local terms energy: -305.784124 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1107.383385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.383385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.246850 (E_RNA) where: Base-Base interactions energy: -793.626 where: short stacking energy: -314.022 Base-Backbone interact. energy: 1.376 local terms energy: -317.997158 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -97.096 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1058.673067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.673067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.211768 (E_RNA) where: Base-Base interactions energy: -766.803 where: short stacking energy: -300.143 Base-Backbone interact. energy: 3.453 local terms energy: -296.862618 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: 1.539 (S_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: 211 Temperature: 0.900000 Total energy: -1344.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.566259 (E_RNA) where: Base-Base interactions energy: -965.735 where: short stacking energy: -394.695 Base-Backbone interact. energy: 0.095 local terms energy: -379.926015 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -117.205 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1337.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.385748 (E_RNA) where: Base-Base interactions energy: -967.697 where: short stacking energy: -376.732 Base-Backbone interact. energy: -1.892 local terms energy: -372.796933 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -77.402 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -107.145 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1287.288322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.288322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.877493 (E_RNA) where: Base-Base interactions energy: -925.158 where: short stacking energy: -384.603 Base-Backbone interact. energy: -0.521 local terms energy: -362.198952 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -74.293 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -114.738 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1248.023321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.023321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.539745 (E_RNA) where: Base-Base interactions energy: -905.285 where: short stacking energy: -369.912 Base-Backbone interact. energy: -0.334 local terms energy: -343.920919 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -106.368 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1214.223592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.223592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.398583 (E_RNA) where: Base-Base interactions energy: -867.797 where: short stacking energy: -359.008 Base-Backbone interact. energy: -0.462 local terms energy: -348.859412 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -104.644 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1202.450388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.450388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.051445 (E_RNA) where: Base-Base interactions energy: -870.407 where: short stacking energy: -363.017 Base-Backbone interact. energy: -0.060 local terms energy: -333.584799 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -105.691 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1168.499830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.499830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.124288 (E_RNA) where: Base-Base interactions energy: -854.100 where: short stacking energy: -348.538 Base-Backbone interact. energy: 0.975 local terms energy: -316.999529 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -104.388 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1144.572719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.572719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.549250 (E_RNA) where: Base-Base interactions energy: -828.139 where: short stacking energy: -329.384 Base-Backbone interact. energy: -0.067 local terms energy: -319.343265 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -75.360 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -104.361 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1122.809437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.809437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.245308 (E_RNA) where: Base-Base interactions energy: -817.548 where: short stacking energy: -330.551 Base-Backbone interact. energy: -0.882 local terms energy: -306.814847 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -99.593 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1032.510762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.510762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.864513 (E_RNA) where: Base-Base interactions energy: -753.543 where: short stacking energy: -291.916 Base-Backbone interact. energy: 4.952 local terms energy: -286.273574 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -85.109 Dist. restrs. and SS energy: 2.354 (S_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: 212 Temperature: 0.900000 Total energy: -1328.469385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.469385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.714011 (E_RNA) where: Base-Base interactions energy: -933.520 where: short stacking energy: -374.550 Base-Backbone interact. energy: 0.429 local terms energy: -396.623024 where: bonds (distance) C4'-P energy: -70.115 bonds (distance) P-C4' energy: -69.980 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -58.315 tors. eta vs tors. theta energy: -118.542 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1327.418621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.418621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.649054 (E_RNA) where: Base-Base interactions energy: -944.617 where: short stacking energy: -381.311 Base-Backbone interact. energy: -2.537 local terms energy: -383.495293 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -73.894 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -115.798 Dist. restrs. and SS energy: 3.230 (S_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: 212 Temperature: 1.000000 Total energy: -1300.775772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.775772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.043457 (E_RNA) where: Base-Base interactions energy: -939.148 where: short stacking energy: -379.272 Base-Backbone interact. energy: -1.374 local terms energy: -361.521069 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -108.064 Dist. restrs. and SS energy: 1.268 (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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1245.869038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.869038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.860471 (E_RNA) where: Base-Base interactions energy: -887.098 where: short stacking energy: -356.149 Base-Backbone interact. energy: -0.318 local terms energy: -361.444354 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -67.444 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -112.673 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1202.755131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.755131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.196802 (E_RNA) where: Base-Base interactions energy: -844.427 where: short stacking energy: -350.418 Base-Backbone interact. energy: 0.029 local terms energy: -360.798962 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -77.906 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -105.140 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1182.674651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.674651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.444934 (E_RNA) where: Base-Base interactions energy: -841.634 where: short stacking energy: -342.422 Base-Backbone interact. energy: -1.818 local terms energy: -340.993048 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -73.827 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -103.371 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1177.694612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.694612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.156480 (E_RNA) where: Base-Base interactions energy: -853.835 where: short stacking energy: -363.090 Base-Backbone interact. energy: -0.934 local terms energy: -324.387030 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -100.569 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1122.090717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.090717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.136050 (E_RNA) where: Base-Base interactions energy: -804.043 where: short stacking energy: -321.491 Base-Backbone interact. energy: -0.444 local terms energy: -318.648834 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -97.638 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1136.527107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.527107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.861852 (E_RNA) where: Base-Base interactions energy: -821.044 where: short stacking energy: -320.798 Base-Backbone interact. energy: 1.109 local terms energy: -318.926797 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: 2.335 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1062.021580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.021580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.442356 (E_RNA) where: Base-Base interactions energy: -761.800 where: short stacking energy: -303.573 Base-Backbone interact. energy: -0.341 local terms energy: -303.300808 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -98.625 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1349.893734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.893734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.862168 (E_RNA) where: Base-Base interactions energy: -957.262 where: short stacking energy: -408.934 Base-Backbone interact. energy: -1.240 local terms energy: -392.360094 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -120.201 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1336.733549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.733549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.427794 (E_RNA) where: Base-Base interactions energy: -958.450 where: short stacking energy: -388.482 Base-Backbone interact. energy: -0.982 local terms energy: -380.995550 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -112.762 Dist. restrs. and SS energy: 3.694 (S_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: 213 Temperature: 1.000000 Total energy: -1271.300658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.300658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.154979 (E_RNA) where: Base-Base interactions energy: -904.067 where: short stacking energy: -353.770 Base-Backbone interact. energy: -1.490 local terms energy: -367.597940 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -75.970 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -107.817 Dist. restrs. and SS energy: 1.854 (S_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: -1233.672648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.672648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.010780 (E_RNA) where: Base-Base interactions energy: -886.806 where: short stacking energy: -369.512 Base-Backbone interact. energy: -0.515 local terms energy: -347.689012 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -111.393 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1218.491072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.491072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.896911 (E_RNA) where: Base-Base interactions energy: -887.118 where: short stacking energy: -369.260 Base-Backbone interact. energy: -0.603 local terms energy: -332.175683 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -110.504 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1185.289470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.289470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.740124 (E_RNA) where: Base-Base interactions energy: -853.874 where: short stacking energy: -355.091 Base-Backbone interact. energy: -0.643 local terms energy: -332.224079 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -110.044 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1190.984764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.984764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.179336 (E_RNA) where: Base-Base interactions energy: -853.775 where: short stacking energy: -363.852 Base-Backbone interact. energy: -0.693 local terms energy: -337.711958 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -109.576 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1123.454809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.454809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.189000 (E_RNA) where: Base-Base interactions energy: -830.302 where: short stacking energy: -322.764 Base-Backbone interact. energy: 1.631 local terms energy: -297.518457 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -87.518 Dist. restrs. and SS energy: 2.734 (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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1108.419666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.419666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.021982 (E_RNA) where: Base-Base interactions energy: -795.811 where: short stacking energy: -329.492 Base-Backbone interact. energy: -0.947 local terms energy: -314.264709 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -97.800 Dist. restrs. and SS energy: 2.602 (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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1045.222028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.222028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.339295 (E_RNA) where: Base-Base interactions energy: -760.766 where: short stacking energy: -283.792 Base-Backbone interact. energy: 7.379 local terms energy: -294.951768 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1341.805469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.805469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.860389 (E_RNA) where: Base-Base interactions energy: -962.131 where: short stacking energy: -393.962 Base-Backbone interact. energy: -2.167 local terms energy: -381.562263 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -82.662 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -117.245 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1311.810241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.810241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.923157 (E_RNA) where: Base-Base interactions energy: -929.237 where: short stacking energy: -386.644 Base-Backbone interact. energy: 0.630 local terms energy: -385.316460 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -118.393 Dist. restrs. and SS energy: 2.113 (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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1287.814100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.814100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.623549 (E_RNA) where: Base-Base interactions energy: -917.514 where: short stacking energy: -393.125 Base-Backbone interact. energy: -1.008 local terms energy: -371.102211 where: bonds (distance) C4'-P energy: -68.717 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -110.768 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1232.008012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.008012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.550043 (E_RNA) where: Base-Base interactions energy: -892.222 where: short stacking energy: -360.097 Base-Backbone interact. energy: -0.269 local terms energy: -341.059060 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -107.337 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1221.105401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.105401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.890191 (E_RNA) where: Base-Base interactions energy: -874.299 where: short stacking energy: -362.004 Base-Backbone interact. energy: -1.204 local terms energy: -347.742801 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -70.169 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -105.923 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1206.805654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.805654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.601571 (E_RNA) where: Base-Base interactions energy: -862.671 where: short stacking energy: -349.422 Base-Backbone interact. energy: 0.410 local terms energy: -346.340198 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -100.213 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1145.877573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.877573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.166583 (E_RNA) where: Base-Base interactions energy: -819.629 where: short stacking energy: -328.535 Base-Backbone interact. energy: -0.055 local terms energy: -329.483408 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -56.199 tors. eta vs tors. theta energy: -103.342 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1124.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.799510 (E_RNA) where: Base-Base interactions energy: -811.715 where: short stacking energy: -338.300 Base-Backbone interact. energy: 0.228 local terms energy: -315.394995 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -92.533 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1087.416227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.416227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.242087 (E_RNA) where: Base-Base interactions energy: -778.723 where: short stacking energy: -305.582 Base-Backbone interact. energy: -1.132 local terms energy: -310.387620 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -95.302 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1073.380379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.380379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.312445 (E_RNA) where: Base-Base interactions energy: -770.355 where: short stacking energy: -291.327 Base-Backbone interact. energy: -0.428 local terms energy: -304.529327 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1345.802810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.802810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.603075 (E_RNA) where: Base-Base interactions energy: -950.283 where: short stacking energy: -387.938 Base-Backbone interact. energy: -2.195 local terms energy: -398.124477 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -59.215 tors. eta vs tors. theta energy: -116.732 Dist. restrs. and SS energy: 4.800 (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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1317.991533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.906441 (E_RNA) where: Base-Base interactions energy: -927.203 where: short stacking energy: -369.990 Base-Backbone interact. energy: -0.322 local terms energy: -391.381851 where: bonds (distance) C4'-P energy: -75.635 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -113.807 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1289.932881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.932881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.383375 (E_RNA) where: Base-Base interactions energy: -914.617 where: short stacking energy: -364.769 Base-Backbone interact. energy: -2.311 local terms energy: -374.456211 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -76.045 flat angles P-C4'-P energy: -58.121 tors. eta vs tors. theta energy: -109.282 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1235.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.006343 (E_RNA) where: Base-Base interactions energy: -875.154 where: short stacking energy: -367.449 Base-Backbone interact. energy: -0.138 local terms energy: -361.714644 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -109.990 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1216.228312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.606007 (E_RNA) where: Base-Base interactions energy: -877.305 where: short stacking energy: -360.459 Base-Backbone interact. energy: -1.910 local terms energy: -339.390987 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -112.818 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1162.088564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.088564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.126629 (E_RNA) where: Base-Base interactions energy: -828.507 where: short stacking energy: -345.416 Base-Backbone interact. energy: -0.384 local terms energy: -335.236084 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: 2.038 (S_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: 215 Temperature: 1.200000 Total energy: -1178.425254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.425254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.481534 (E_RNA) where: Base-Base interactions energy: -825.277 where: short stacking energy: -337.565 Base-Backbone interact. energy: -1.016 local terms energy: -354.188578 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1130.597437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.597437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.715985 (E_RNA) where: Base-Base interactions energy: -821.558 where: short stacking energy: -327.571 Base-Backbone interact. energy: -0.875 local terms energy: -310.282773 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -96.647 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1066.726204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.429567 (E_RNA) where: Base-Base interactions energy: -771.072 where: short stacking energy: -303.907 Base-Backbone interact. energy: 5.006 local terms energy: -303.363157 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -90.957 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1057.065070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.065070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.179712 (E_RNA) where: Base-Base interactions energy: -757.668 where: short stacking energy: -306.758 Base-Backbone interact. energy: 0.009 local terms energy: -302.519915 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -99.652 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1345.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.772198 (E_RNA) where: Base-Base interactions energy: -954.376 where: short stacking energy: -394.902 Base-Backbone interact. energy: -2.136 local terms energy: -391.260558 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -78.209 flat angles P-C4'-P energy: -62.032 tors. eta vs tors. theta energy: -123.111 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1334.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.636652 (E_RNA) where: Base-Base interactions energy: -949.501 where: short stacking energy: -389.219 Base-Backbone interact. energy: -0.431 local terms energy: -388.704381 where: bonds (distance) C4'-P energy: -71.442 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -59.351 tors. eta vs tors. theta energy: -116.232 Dist. restrs. and SS energy: 3.795 (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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1282.236740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.236740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.588517 (E_RNA) where: Base-Base interactions energy: -915.972 where: short stacking energy: -371.238 Base-Backbone interact. energy: -1.426 local terms energy: -366.189793 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -75.391 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -118.305 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1241.209150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.209150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.393055 (E_RNA) where: Base-Base interactions energy: -886.313 where: short stacking energy: -361.342 Base-Backbone interact. energy: -1.863 local terms energy: -354.216675 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -105.833 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1216.983476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.983476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.766359 (E_RNA) where: Base-Base interactions energy: -877.660 where: short stacking energy: -352.325 Base-Backbone interact. energy: -0.149 local terms energy: -341.956935 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -103.168 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1208.411859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.411859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.577362 (E_RNA) where: Base-Base interactions energy: -876.755 where: short stacking energy: -368.669 Base-Backbone interact. energy: -0.554 local terms energy: -333.268554 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -75.318 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -111.251 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1136.711128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.711128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.162372 (E_RNA) where: Base-Base interactions energy: -824.846 where: short stacking energy: -335.350 Base-Backbone interact. energy: -0.132 local terms energy: -313.184344 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -94.827 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1154.735620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.735620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.088750 (E_RNA) where: Base-Base interactions energy: -836.491 where: short stacking energy: -339.990 Base-Backbone interact. energy: -1.435 local terms energy: -318.162925 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -105.162 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1120.054741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.054741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.290861 (E_RNA) where: Base-Base interactions energy: -791.141 where: short stacking energy: -311.756 Base-Backbone interact. energy: -1.766 local terms energy: -329.383570 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -97.646 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1009.727011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.727011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.390297 (E_RNA) where: Base-Base interactions energy: -719.537 where: short stacking energy: -273.640 Base-Backbone interact. energy: 0.946 local terms energy: -294.798584 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -87.958 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1361.916135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.916135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.160832 (E_RNA) where: Base-Base interactions energy: -982.753 where: short stacking energy: -398.484 Base-Backbone interact. energy: 5.574 local terms energy: -385.981902 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -80.236 flat angles P-C4'-P energy: -56.893 tors. eta vs tors. theta energy: -116.091 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1317.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.751863 (E_RNA) where: Base-Base interactions energy: -936.128 where: short stacking energy: -389.102 Base-Backbone interact. energy: -0.811 local terms energy: -381.812936 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -73.111 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -111.776 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1313.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.488745 (E_RNA) where: Base-Base interactions energy: -951.847 where: short stacking energy: -383.369 Base-Backbone interact. energy: -1.497 local terms energy: -364.144112 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -109.815 Dist. restrs. and SS energy: 4.082 (S_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: 217 Temperature: 1.050000 Total energy: -1253.993533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.993533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.230566 (E_RNA) where: Base-Base interactions energy: -886.115 where: short stacking energy: -371.948 Base-Backbone interact. energy: -1.123 local terms energy: -368.992487 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -112.195 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1240.684991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.684991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.592057 (E_RNA) where: Base-Base interactions energy: -895.794 where: short stacking energy: -373.321 Base-Backbone interact. energy: -1.994 local terms energy: -344.804884 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -109.345 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1195.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.643388 (E_RNA) where: Base-Base interactions energy: -851.295 where: short stacking energy: -347.294 Base-Backbone interact. energy: -1.071 local terms energy: -344.277489 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -111.295 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1134.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.155880 (E_RNA) where: Base-Base interactions energy: -814.476 where: short stacking energy: -312.890 Base-Backbone interact. energy: -0.829 local terms energy: -320.850790 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -95.635 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1142.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.380525 (E_RNA) where: Base-Base interactions energy: -820.983 where: short stacking energy: -330.435 Base-Backbone interact. energy: -0.609 local terms energy: -322.788609 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -104.153 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1112.753152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.753152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.048577 (E_RNA) where: Base-Base interactions energy: -808.080 where: short stacking energy: -324.119 Base-Backbone interact. energy: -0.965 local terms energy: -306.003835 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -95.898 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1005.330945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.330945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.407174 (E_RNA) where: Base-Base interactions energy: -751.198 where: short stacking energy: -294.069 Base-Backbone interact. energy: 0.656 local terms energy: -258.865131 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1337.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.304120 (E_RNA) where: Base-Base interactions energy: -957.206 where: short stacking energy: -382.613 Base-Backbone interact. energy: -0.588 local terms energy: -381.510223 where: bonds (distance) C4'-P energy: -66.955 bonds (distance) P-C4' energy: -72.643 flat angles C4'-P-C4' energy: -74.342 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -115.190 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1311.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.240116 (E_RNA) where: Base-Base interactions energy: -930.839 where: short stacking energy: -378.220 Base-Backbone interact. energy: -0.536 local terms energy: -381.865182 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -118.774 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1322.838673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.838673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.192167 (E_RNA) where: Base-Base interactions energy: -960.951 where: short stacking energy: -387.612 Base-Backbone interact. energy: -1.718 local terms energy: -364.523272 where: bonds (distance) C4'-P energy: -66.499 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -113.156 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1249.950234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.950234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.245774 (E_RNA) where: Base-Base interactions energy: -881.222 where: short stacking energy: -351.444 Base-Backbone interact. energy: -0.097 local terms energy: -370.927177 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -72.085 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -105.225 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1213.731150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.731150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.863861 (E_RNA) where: Base-Base interactions energy: -863.788 where: short stacking energy: -368.051 Base-Backbone interact. energy: -1.089 local terms energy: -352.286851 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1182.107081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.107081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.331125 (E_RNA) where: Base-Base interactions energy: -838.146 where: short stacking energy: -342.461 Base-Backbone interact. energy: -0.796 local terms energy: -345.388987 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -105.199 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1156.706368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.706368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.335337 (E_RNA) where: Base-Base interactions energy: -811.264 where: short stacking energy: -337.129 Base-Backbone interact. energy: -0.562 local terms energy: -347.907489 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -105.281 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1120.500407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.500407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.902850 (E_RNA) where: Base-Base interactions energy: -809.425 where: short stacking energy: -324.100 Base-Backbone interact. energy: -0.432 local terms energy: -314.045967 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -99.957 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1101.275549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.275549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.037772 (E_RNA) where: Base-Base interactions energy: -789.963 where: short stacking energy: -322.011 Base-Backbone interact. energy: 2.538 local terms energy: -316.612831 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -97.524 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1031.472308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.472308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.451217 (E_RNA) where: Base-Base interactions energy: -738.652 where: short stacking energy: -304.279 Base-Backbone interact. energy: 1.353 local terms energy: -297.152891 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1326.753759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.753759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.729283 (E_RNA) where: Base-Base interactions energy: -941.320 where: short stacking energy: -387.706 Base-Backbone interact. energy: 2.938 local terms energy: -390.346855 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -119.159 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1316.010318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.010318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.320367 (E_RNA) where: Base-Base interactions energy: -946.624 where: short stacking energy: -377.317 Base-Backbone interact. energy: -2.520 local terms energy: -370.177280 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -74.586 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -111.998 Dist. restrs. and SS energy: 3.310 (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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1300.651411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.651411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.380011 (E_RNA) where: Base-Base interactions energy: -930.633 where: short stacking energy: -385.015 Base-Backbone interact. energy: -0.003 local terms energy: -371.743495 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -54.611 tors. eta vs tors. theta energy: -116.102 Dist. restrs. and SS energy: 1.729 (S_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: 219 Temperature: 1.050000 Total energy: -1224.812196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.812196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.195412 (E_RNA) where: Base-Base interactions energy: -870.858 where: short stacking energy: -354.155 Base-Backbone interact. energy: -0.618 local terms energy: -357.601176 where: bonds (distance) C4'-P energy: -67.606 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -110.039 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1198.506693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.061639 (E_RNA) where: Base-Base interactions energy: -847.082 where: short stacking energy: -348.230 Base-Backbone interact. energy: -1.320 local terms energy: -351.660468 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -103.463 Dist. restrs. and SS energy: 1.555 (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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1198.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.938602 (E_RNA) where: Base-Base interactions energy: -870.127 where: short stacking energy: -360.653 Base-Backbone interact. energy: -0.088 local terms energy: -330.723635 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -75.318 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -105.343 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1154.889197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.889197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.284596 (E_RNA) where: Base-Base interactions energy: -822.333 where: short stacking energy: -323.115 Base-Backbone interact. energy: -2.835 local terms energy: -332.115901 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -98.287 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: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1149.049331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.049331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.156172 (E_RNA) where: Base-Base interactions energy: -824.633 where: short stacking energy: -333.804 Base-Backbone interact. energy: -2.103 local terms energy: -327.717803 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -104.509 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1096.426116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.426116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.224877 (E_RNA) where: Base-Base interactions energy: -802.850 where: short stacking energy: -324.151 Base-Backbone interact. energy: -1.147 local terms energy: -295.228000 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -75.881 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -91.352 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1010.881319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.881319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.151254 (E_RNA) where: Base-Base interactions energy: -745.894 where: short stacking energy: -293.768 Base-Backbone interact. energy: -0.845 local terms energy: -272.411336 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 8.270 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1348.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.811363 (E_RNA) where: Base-Base interactions energy: -952.002 where: short stacking energy: -399.409 Base-Backbone interact. energy: -0.876 local terms energy: -399.933439 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -117.998 Dist. restrs. and SS energy: 4.252 (S_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: 220 Temperature: 0.950000 Total energy: -1319.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.903051 (E_RNA) where: Base-Base interactions energy: -946.067 where: short stacking energy: -384.185 Base-Backbone interact. energy: -1.518 local terms energy: -373.318061 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -112.651 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1300.821947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.821947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.637719 (E_RNA) where: Base-Base interactions energy: -906.955 where: short stacking energy: -383.686 Base-Backbone interact. energy: -0.841 local terms energy: -394.841939 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -113.408 Dist. restrs. and SS energy: 1.816 (S_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: 220 Temperature: 1.050000 Total energy: -1243.532509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.532509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.133665 (E_RNA) where: Base-Base interactions energy: -887.778 where: short stacking energy: -347.320 Base-Backbone interact. energy: 0.181 local terms energy: -357.536791 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -76.463 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -112.477 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1243.385780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.190045 (E_RNA) where: Base-Base interactions energy: -880.918 where: short stacking energy: -369.375 Base-Backbone interact. energy: -0.098 local terms energy: -364.338639 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -79.902 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -112.617 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1186.395567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.395567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.410970 (E_RNA) where: Base-Base interactions energy: -853.645 where: short stacking energy: -332.531 Base-Backbone interact. energy: -1.110 local terms energy: -333.655274 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -100.951 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1138.294623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.294623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.709643 (E_RNA) where: Base-Base interactions energy: -808.272 where: short stacking energy: -335.176 Base-Backbone interact. energy: 1.208 local terms energy: -332.645409 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -96.006 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1157.798034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.798034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.891673 (E_RNA) where: Base-Base interactions energy: -833.096 where: short stacking energy: -332.176 Base-Backbone interact. energy: -0.174 local terms energy: -326.621763 where: bonds (distance) C4'-P energy: -61.853 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -99.853 Dist. restrs. and SS energy: 2.094 (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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1096.873988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.873988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.554060 (E_RNA) where: Base-Base interactions energy: -778.706 where: short stacking energy: -314.464 Base-Backbone interact. energy: 0.512 local terms energy: -320.359623 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -89.958 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1052.415544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.415544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.849521 (E_RNA) where: Base-Base interactions energy: -754.293 where: short stacking energy: -300.264 Base-Backbone interact. energy: -0.728 local terms energy: -302.140553 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -91.427 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1333.485157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.485157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.543338 (E_RNA) where: Base-Base interactions energy: -952.453 where: short stacking energy: -383.921 Base-Backbone interact. energy: -2.197 local terms energy: -382.893783 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -60.260 tors. eta vs tors. theta energy: -113.777 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1334.548848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.548848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.433913 (E_RNA) where: Base-Base interactions energy: -953.459 where: short stacking energy: -397.047 Base-Backbone interact. energy: -0.128 local terms energy: -382.847408 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -118.554 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1293.514259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.367165 (E_RNA) where: Base-Base interactions energy: -924.941 where: short stacking energy: -383.320 Base-Backbone interact. energy: -0.429 local terms energy: -369.997201 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1245.669492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.669492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.555653 (E_RNA) where: Base-Base interactions energy: -884.791 where: short stacking energy: -353.917 Base-Backbone interact. energy: -0.423 local terms energy: -363.341038 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -105.343 Dist. restrs. and SS energy: 2.886 (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: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1237.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.010966 (E_RNA) where: Base-Base interactions energy: -878.456 where: short stacking energy: -356.334 Base-Backbone interact. energy: 0.242 local terms energy: -360.797176 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -112.106 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1189.289668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.289668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.482917 (E_RNA) where: Base-Base interactions energy: -851.572 where: short stacking energy: -357.312 Base-Backbone interact. energy: -1.130 local terms energy: -337.781624 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1156.615896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.615896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.684964 (E_RNA) where: Base-Base interactions energy: -823.029 where: short stacking energy: -334.965 Base-Backbone interact. energy: 0.936 local terms energy: -337.592662 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -99.291 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1162.005834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.005834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.066306 (E_RNA) where: Base-Base interactions energy: -843.957 where: short stacking energy: -336.411 Base-Backbone interact. energy: 2.259 local terms energy: -321.368206 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -98.362 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1066.090827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.255921 (E_RNA) where: Base-Base interactions energy: -772.736 where: short stacking energy: -303.093 Base-Backbone interact. energy: -1.540 local terms energy: -292.979723 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -83.111 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1072.845694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.845694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.420639 (E_RNA) where: Base-Base interactions energy: -779.317 where: short stacking energy: -298.707 Base-Backbone interact. energy: -0.489 local terms energy: -295.614468 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1337.718231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.718231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.860069 (E_RNA) where: Base-Base interactions energy: -971.360 where: short stacking energy: -384.522 Base-Backbone interact. energy: -1.067 local terms energy: -368.432437 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -50.642 tors. eta vs tors. theta energy: -110.631 Dist. restrs. and SS energy: 3.142 (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: 222 Temperature: 0.950000 Total energy: -1325.841684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.841684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.184866 (E_RNA) where: Base-Base interactions energy: -937.238 where: short stacking energy: -390.195 Base-Backbone interact. energy: -1.432 local terms energy: -389.514868 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -78.827 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1281.304737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.304737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.875746 (E_RNA) where: Base-Base interactions energy: -909.270 where: short stacking energy: -378.800 Base-Backbone interact. energy: -1.420 local terms energy: -372.185742 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -57.451 tors. eta vs tors. theta energy: -111.382 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1260.284802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.284802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.016809 (E_RNA) where: Base-Base interactions energy: -884.728 where: short stacking energy: -377.028 Base-Backbone interact. energy: -0.273 local terms energy: -377.016493 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -119.494 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1235.589704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.589704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.150541 (E_RNA) where: Base-Base interactions energy: -870.627 where: short stacking energy: -355.886 Base-Backbone interact. energy: -1.104 local terms energy: -366.419751 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -77.581 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -108.971 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1220.919665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.316587 (E_RNA) where: Base-Base interactions energy: -874.938 where: short stacking energy: -357.800 Base-Backbone interact. energy: 0.203 local terms energy: -349.581437 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -73.540 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -103.743 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1161.476100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.476100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.890263 (E_RNA) where: Base-Base interactions energy: -819.906 where: short stacking energy: -342.424 Base-Backbone interact. energy: -1.275 local terms energy: -342.709815 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -73.557 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1154.436710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.462298 (E_RNA) where: Base-Base interactions energy: -820.349 where: short stacking energy: -341.822 Base-Backbone interact. energy: -0.708 local terms energy: -336.404899 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -95.246 Dist. restrs. and SS energy: 3.026 (S_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: 222 Temperature: 1.300000 Total energy: -1080.003902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.003902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.239093 (E_RNA) where: Base-Base interactions energy: -780.058 where: short stacking energy: -300.098 Base-Backbone interact. energy: -1.475 local terms energy: -299.706555 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -87.260 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1046.637591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.637591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.062570 (E_RNA) where: Base-Base interactions energy: -749.930 where: short stacking energy: -305.064 Base-Backbone interact. energy: 3.605 local terms energy: -301.738226 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -86.701 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1349.180611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.180611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.133791 (E_RNA) where: Base-Base interactions energy: -968.002 where: short stacking energy: -386.809 Base-Backbone interact. energy: -1.274 local terms energy: -382.857393 where: bonds (distance) C4'-P energy: -71.397 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -110.644 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1312.041177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.041177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.667338 (E_RNA) where: Base-Base interactions energy: -926.221 where: short stacking energy: -388.915 Base-Backbone interact. energy: -0.856 local terms energy: -387.515223 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -77.231 flat angles P-C4'-P energy: -61.080 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1290.060454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.060454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.143254 (E_RNA) where: Base-Base interactions energy: -936.512 where: short stacking energy: -386.496 Base-Backbone interact. energy: 0.704 local terms energy: -356.335455 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -69.154 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -112.156 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1262.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.124557 (E_RNA) where: Base-Base interactions energy: -900.845 where: short stacking energy: -376.868 Base-Backbone interact. energy: -1.030 local terms energy: -363.249622 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -113.974 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1204.573940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.573940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.259208 (E_RNA) where: Base-Base interactions energy: -848.704 where: short stacking energy: -347.427 Base-Backbone interact. energy: -1.386 local terms energy: -359.031251 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -104.194 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1196.650439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.650439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.724081 (E_RNA) where: Base-Base interactions energy: -860.551 where: short stacking energy: -358.099 Base-Backbone interact. energy: 1.021 local terms energy: -339.194402 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -106.356 Dist. restrs. and SS energy: 2.074 (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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1169.630484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.630484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.106850 (E_RNA) where: Base-Base interactions energy: -810.352 where: short stacking energy: -329.215 Base-Backbone interact. energy: 0.176 local terms energy: -362.931141 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -106.004 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1104.146346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.146346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.810585 (E_RNA) where: Base-Base interactions energy: -801.444 where: short stacking energy: -316.499 Base-Backbone interact. energy: 0.225 local terms energy: -304.590860 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -68.511 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -92.568 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1109.333558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.588028 (E_RNA) where: Base-Base interactions energy: -793.577 where: short stacking energy: -309.231 Base-Backbone interact. energy: -0.294 local terms energy: -317.717788 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -66.642 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -98.831 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1026.753913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.753913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.216864 (E_RNA) where: Base-Base interactions energy: -753.380 where: short stacking energy: -313.801 Base-Backbone interact. energy: 0.307 local terms energy: -282.143511 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -90.479 Dist. restrs. and SS energy: 8.463 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1351.120698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.120698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.585529 (E_RNA) where: Base-Base interactions energy: -964.431 where: short stacking energy: -376.958 Base-Backbone interact. energy: -3.989 local terms energy: -386.166005 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -82.851 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -114.198 Dist. restrs. and SS energy: 3.465 (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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1314.612881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.612881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.393516 (E_RNA) where: Base-Base interactions energy: -937.574 where: short stacking energy: -386.937 Base-Backbone interact. energy: 0.847 local terms energy: -379.667152 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -58.714 tors. eta vs tors. theta energy: -118.283 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1275.760744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.760744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.989401 (E_RNA) where: Base-Base interactions energy: -895.679 where: short stacking energy: -361.010 Base-Backbone interact. energy: -2.151 local terms energy: -380.159575 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -67.057 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -112.180 Dist. restrs. and SS energy: 2.229 (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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1269.274958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.274958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.030055 (E_RNA) where: Base-Base interactions energy: -902.501 where: short stacking energy: -383.862 Base-Backbone interact. energy: -0.127 local terms energy: -369.402069 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -118.767 Dist. restrs. and SS energy: 2.755 (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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1232.917603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.917603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.260943 (E_RNA) where: Base-Base interactions energy: -875.432 where: short stacking energy: -377.172 Base-Backbone interact. energy: -0.029 local terms energy: -358.799678 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -116.852 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1180.753516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.753516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.980014 (E_RNA) where: Base-Base interactions energy: -829.327 where: short stacking energy: -348.200 Base-Backbone interact. energy: -0.205 local terms energy: -353.975454 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -113.216 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1198.173441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.173441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.709841 (E_RNA) where: Base-Base interactions energy: -852.392 where: short stacking energy: -354.106 Base-Backbone interact. energy: -0.447 local terms energy: -347.870997 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -73.656 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -111.011 Dist. restrs. and SS energy: 2.536 (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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1157.766580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.878080 (E_RNA) where: Base-Base interactions energy: -814.563 where: short stacking energy: -339.077 Base-Backbone interact. energy: 1.627 local terms energy: -346.941440 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -101.135 Dist. restrs. and SS energy: 2.112 (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: 224 Temperature: 1.300000 Total energy: -1117.505489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.505489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.648557 (E_RNA) where: Base-Base interactions energy: -810.353 where: short stacking energy: -317.235 Base-Backbone interact. energy: -1.614 local terms energy: -308.681365 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -99.155 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1011.345286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.345286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.381188 (E_RNA) where: Base-Base interactions energy: -711.749 where: short stacking energy: -292.692 Base-Backbone interact. energy: -2.432 local terms energy: -303.199526 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 6.036 (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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1366.276241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.276241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.900029 (E_RNA) where: Base-Base interactions energy: -983.284 where: short stacking energy: -391.353 Base-Backbone interact. energy: 0.080 local terms energy: -386.695846 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -86.684 flat angles P-C4'-P energy: -55.733 tors. eta vs tors. theta energy: -113.769 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1312.032002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.032002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.200839 (E_RNA) where: Base-Base interactions energy: -930.012 where: short stacking energy: -367.088 Base-Backbone interact. energy: -0.635 local terms energy: -383.553549 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -116.580 Dist. restrs. and SS energy: 2.169 (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: 225 Temperature: 1.000000 Total energy: -1258.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.749100 (E_RNA) where: Base-Base interactions energy: -905.511 where: short stacking energy: -361.067 Base-Backbone interact. energy: 0.161 local terms energy: -354.399728 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -102.605 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1239.794483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.794483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.778120 (E_RNA) where: Base-Base interactions energy: -896.384 where: short stacking energy: -366.713 Base-Backbone interact. energy: -0.998 local terms energy: -344.396054 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -71.131 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -106.606 Dist. restrs. and SS energy: 1.984 (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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1245.236897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.236897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.399570 (E_RNA) where: Base-Base interactions energy: -891.754 where: short stacking energy: -363.703 Base-Backbone interact. energy: -0.213 local terms energy: -355.432100 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -71.694 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -115.234 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1181.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.560252 (E_RNA) where: Base-Base interactions energy: -843.515 where: short stacking energy: -352.661 Base-Backbone interact. energy: -0.042 local terms energy: -339.003161 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -103.017 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1169.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.276037 (E_RNA) where: Base-Base interactions energy: -837.034 where: short stacking energy: -336.171 Base-Backbone interact. energy: 3.579 local terms energy: -338.821449 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -102.242 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1139.040666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.040666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.167733 (E_RNA) where: Base-Base interactions energy: -812.086 where: short stacking energy: -329.745 Base-Backbone interact. energy: -0.405 local terms energy: -329.168130 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -100.178 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1098.880197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.880197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.274912 (E_RNA) where: Base-Base interactions energy: -788.400 where: short stacking energy: -322.705 Base-Backbone interact. energy: -1.265 local terms energy: -312.609877 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -97.083 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1008.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.314690 (E_RNA) where: Base-Base interactions energy: -731.941 where: short stacking energy: -294.996 Base-Backbone interact. energy: 1.429 local terms energy: -281.803083 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -83.467 Dist. restrs. and SS energy: 3.967 (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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1336.725540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.725540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.018634 (E_RNA) where: Base-Base interactions energy: -963.809 where: short stacking energy: -383.537 Base-Backbone interact. energy: 0.574 local terms energy: -377.784011 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 4.293 (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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1322.580922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.580922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.076615 (E_RNA) where: Base-Base interactions energy: -953.193 where: short stacking energy: -378.532 Base-Backbone interact. energy: 0.963 local terms energy: -371.921350 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -110.710 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1253.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.447462 (E_RNA) where: Base-Base interactions energy: -888.708 where: short stacking energy: -359.907 Base-Backbone interact. energy: 0.233 local terms energy: -366.971497 where: bonds (distance) C4'-P energy: -69.260 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -110.147 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1245.222024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.222024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.417463 (E_RNA) where: Base-Base interactions energy: -895.318 where: short stacking energy: -364.614 Base-Backbone interact. energy: 0.653 local terms energy: -352.752556 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -105.639 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1248.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.912707 (E_RNA) where: Base-Base interactions energy: -900.575 where: short stacking energy: -380.665 Base-Backbone interact. energy: -0.296 local terms energy: -349.041559 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -113.428 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1198.301167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.301167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.870398 (E_RNA) where: Base-Base interactions energy: -858.300 where: short stacking energy: -353.682 Base-Backbone interact. energy: -0.310 local terms energy: -342.259511 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -72.773 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -105.017 Dist. restrs. and SS energy: 2.569 (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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1159.069447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.069447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.165896 (E_RNA) where: Base-Base interactions energy: -826.616 where: short stacking energy: -351.771 Base-Backbone interact. energy: 0.427 local terms energy: -335.977062 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -66.799 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -106.228 Dist. restrs. and SS energy: 3.096 (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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1114.094199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.094199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.376170 (E_RNA) where: Base-Base interactions energy: -804.329 where: short stacking energy: -323.099 Base-Backbone interact. energy: -0.253 local terms energy: -311.807529 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -97.531 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1092.662268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.662268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.402223 (E_RNA) where: Base-Base interactions energy: -797.387 where: short stacking energy: -306.605 Base-Backbone interact. energy: -0.964 local terms energy: -297.051912 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -91.702 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1013.793153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.793153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.453123 (E_RNA) where: Base-Base interactions energy: -733.773 where: short stacking energy: -275.950 Base-Backbone interact. energy: -1.069 local terms energy: -281.611095 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1339.579866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.579866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.440903 (E_RNA) where: Base-Base interactions energy: -948.360 where: short stacking energy: -382.323 Base-Backbone interact. energy: -0.429 local terms energy: -396.059541 where: bonds (distance) C4'-P energy: -78.546 bonds (distance) P-C4' energy: -69.705 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -113.246 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1323.832521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.832521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.243515 (E_RNA) where: Base-Base interactions energy: -939.708 where: short stacking energy: -383.813 Base-Backbone interact. energy: 0.990 local terms energy: -387.525537 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -111.819 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1272.898069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.898069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.365287 (E_RNA) where: Base-Base interactions energy: -896.666 where: short stacking energy: -371.303 Base-Backbone interact. energy: -0.914 local terms energy: -377.785634 where: bonds (distance) C4'-P energy: -69.259 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -111.527 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1250.584837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.584837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.087828 (E_RNA) where: Base-Base interactions energy: -901.875 where: short stacking energy: -350.763 Base-Backbone interact. energy: -1.768 local terms energy: -349.445284 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -107.644 Dist. restrs. and SS energy: 2.503 (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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1254.932425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.932425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.513780 (E_RNA) where: Base-Base interactions energy: -886.358 where: short stacking energy: -358.983 Base-Backbone interact. energy: -0.816 local terms energy: -370.339687 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -104.205 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. 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: -1176.303759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.303759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.744811 (E_RNA) where: Base-Base interactions energy: -836.450 where: short stacking energy: -346.080 Base-Backbone interact. energy: -0.601 local terms energy: -345.693713 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -108.085 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1177.876803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.876803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.751719 (E_RNA) where: Base-Base interactions energy: -850.119 where: short stacking energy: -352.320 Base-Backbone interact. energy: 2.314 local terms energy: -332.946337 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -110.266 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1146.483521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.483521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.931533 (E_RNA) where: Base-Base interactions energy: -812.020 where: short stacking energy: -328.286 Base-Backbone interact. energy: -1.380 local terms energy: -335.530942 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -98.540 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1120.550008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.550008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.741816 (E_RNA) where: Base-Base interactions energy: -810.888 where: short stacking energy: -320.556 Base-Backbone interact. energy: -0.273 local terms energy: -311.581044 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -93.527 Dist. restrs. and SS energy: 2.192 (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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1002.039754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.039754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.459226 (E_RNA) where: Base-Base interactions energy: -725.471 where: short stacking energy: -297.421 Base-Backbone interact. energy: -0.649 local terms energy: -278.338406 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -79.109 Dist. restrs. and SS energy: 2.419 (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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1345.007700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.007700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.966649 (E_RNA) where: Base-Base interactions energy: -961.066 where: short stacking energy: -404.367 Base-Backbone interact. energy: 1.237 local terms energy: -388.137599 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -115.294 Dist. restrs. and SS energy: 2.959 (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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1320.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.584543 (E_RNA) where: Base-Base interactions energy: -935.313 where: short stacking energy: -369.201 Base-Backbone interact. energy: -1.670 local terms energy: -384.601906 where: bonds (distance) C4'-P energy: -67.632 bonds (distance) P-C4' energy: -73.126 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -106.150 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1301.248996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.248996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.861816 (E_RNA) where: Base-Base interactions energy: -932.053 where: short stacking energy: -384.541 Base-Backbone interact. energy: -0.375 local terms energy: -370.434624 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -78.882 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -114.455 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1281.113632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.113632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.306530 (E_RNA) where: Base-Base interactions energy: -902.479 where: short stacking energy: -376.076 Base-Backbone interact. energy: -0.447 local terms energy: -380.380489 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -113.301 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1236.283286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.283286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.681669 (E_RNA) where: Base-Base interactions energy: -886.429 where: short stacking energy: -354.763 Base-Backbone interact. energy: 1.735 local terms energy: -353.987766 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -105.398 Dist. restrs. and SS energy: 2.398 (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: 228 Temperature: 1.150000 Total energy: -1156.554647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.554647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.349939 (E_RNA) where: Base-Base interactions energy: -818.943 where: short stacking energy: -325.794 Base-Backbone interact. energy: -1.171 local terms energy: -342.235324 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -95.924 Dist. restrs. and SS energy: 5.795 (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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1192.959901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.959901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.970359 (E_RNA) where: Base-Base interactions energy: -860.887 where: short stacking energy: -340.925 Base-Backbone interact. energy: 0.684 local terms energy: -334.767211 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -110.320 Dist. restrs. and SS energy: 2.010 (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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1145.863986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.863986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.473491 (E_RNA) where: Base-Base interactions energy: -800.248 where: short stacking energy: -338.588 Base-Backbone interact. energy: -1.952 local terms energy: -348.272580 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -105.162 Dist. restrs. and SS energy: 4.610 (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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1134.642659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.642659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.757154 (E_RNA) where: Base-Base interactions energy: -818.146 where: short stacking energy: -315.554 Base-Backbone interact. energy: 3.551 local terms energy: -323.162351 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -95.394 Dist. restrs. and SS energy: 3.114 (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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1042.965094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.965094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.494402 (E_RNA) where: Base-Base interactions energy: -748.130 where: short stacking energy: -299.881 Base-Backbone interact. energy: -3.271 local terms energy: -296.093244 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -87.865 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1342.274172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.274172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.202270 (E_RNA) where: Base-Base interactions energy: -964.314 where: short stacking energy: -381.264 Base-Backbone interact. energy: -0.732 local terms energy: -382.156131 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -113.684 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1315.067720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.067720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.477732 (E_RNA) where: Base-Base interactions energy: -933.658 where: short stacking energy: -391.816 Base-Backbone interact. energy: 0.357 local terms energy: -385.176769 where: bonds (distance) C4'-P energy: -71.381 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -60.256 tors. eta vs tors. theta energy: -116.348 Dist. restrs. and SS energy: 3.410 (S_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: -1309.361065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.361065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.278249 (E_RNA) where: Base-Base interactions energy: -925.887 where: short stacking energy: -370.873 Base-Backbone interact. energy: -0.825 local terms energy: -384.566257 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -75.103 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -115.529 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1252.996088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.996088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.291654 (E_RNA) where: Base-Base interactions energy: -883.118 where: short stacking energy: -368.727 Base-Backbone interact. energy: 1.044 local terms energy: -372.802681 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -108.839 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1234.202896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.202896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.661977 (E_RNA) where: Base-Base interactions energy: -886.021 where: short stacking energy: -358.050 Base-Backbone interact. energy: -0.767 local terms energy: -348.873304 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -106.284 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1212.333570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.333570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.484099 (E_RNA) where: Base-Base interactions energy: -860.510 where: short stacking energy: -349.421 Base-Backbone interact. energy: -1.247 local terms energy: -351.727440 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -113.226 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1146.712043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.712043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.261767 (E_RNA) where: Base-Base interactions energy: -818.567 where: short stacking energy: -335.450 Base-Backbone interact. energy: -1.365 local terms energy: -329.329987 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -67.294 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1125.131930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.131930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.276099 (E_RNA) where: Base-Base interactions energy: -818.932 where: short stacking energy: -333.372 Base-Backbone interact. energy: 2.161 local terms energy: -310.505646 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -98.458 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1084.788410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.788410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.256552 (E_RNA) where: Base-Base interactions energy: -779.239 where: short stacking energy: -311.327 Base-Backbone interact. energy: -0.161 local terms energy: -307.855713 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 2.468 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1034.158074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.158074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.339595 (E_RNA) where: Base-Base interactions energy: -753.681 where: short stacking energy: -290.159 Base-Backbone interact. energy: -1.821 local terms energy: -281.837180 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -80.507 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1353.512081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.512081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.721212 (E_RNA) where: Base-Base interactions energy: -970.808 where: short stacking energy: -389.348 Base-Backbone interact. energy: 0.878 local terms energy: -387.791646 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -114.362 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1311.193808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.193808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.220044 (E_RNA) where: Base-Base interactions energy: -940.482 where: short stacking energy: -393.831 Base-Backbone interact. energy: -0.395 local terms energy: -372.342310 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -57.529 tors. eta vs tors. theta energy: -118.508 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1305.492629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.492629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.802348 (E_RNA) where: Base-Base interactions energy: -931.968 where: short stacking energy: -374.836 Base-Backbone interact. energy: -0.827 local terms energy: -375.008234 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -74.016 flat angles C4'-P-C4' energy: -82.780 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -108.913 Dist. restrs. and SS energy: 2.310 (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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1247.443920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.443920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.805919 (E_RNA) where: Base-Base interactions energy: -893.254 where: short stacking energy: -377.092 Base-Backbone interact. energy: -0.838 local terms energy: -355.682780 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -114.745 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1222.231468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.231468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.419404 (E_RNA) where: Base-Base interactions energy: -878.727 where: short stacking energy: -344.129 Base-Backbone interact. energy: -1.067 local terms energy: -344.625261 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -104.246 Dist. restrs. and SS energy: 2.188 (S_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: 230 Temperature: 1.150000 Total energy: -1174.436361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.436361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.763634 (E_RNA) where: Base-Base interactions energy: -835.073 where: short stacking energy: -341.706 Base-Backbone interact. energy: -0.299 local terms energy: -341.391543 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -96.900 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. 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: -1135.678816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.678816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.050744 (E_RNA) where: Base-Base interactions energy: -778.672 where: short stacking energy: -323.095 Base-Backbone interact. energy: -0.581 local terms energy: -358.797507 where: bonds (distance) C4'-P energy: -69.172 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -104.413 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1110.877643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.877643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.906272 (E_RNA) where: Base-Base interactions energy: -793.388 where: short stacking energy: -337.192 Base-Backbone interact. energy: -0.893 local terms energy: -319.626093 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -95.828 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1054.211492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.211492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.510563 (E_RNA) where: Base-Base interactions energy: -749.782 where: short stacking energy: -306.231 Base-Backbone interact. energy: -0.890 local terms energy: -309.839107 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1002.374368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.374368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.272081 (E_RNA) where: Base-Base interactions energy: -724.795 where: short stacking energy: -276.375 Base-Backbone interact. energy: 6.846 local terms energy: -288.323819 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1358.997229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.997229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.433730 (E_RNA) where: Base-Base interactions energy: -969.610 where: short stacking energy: -393.811 Base-Backbone interact. energy: -2.100 local terms energy: -390.723682 where: bonds (distance) C4'-P energy: -66.144 bonds (distance) P-C4' energy: -77.045 flat angles C4'-P-C4' energy: -79.771 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1322.195441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.195441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.044129 (E_RNA) where: Base-Base interactions energy: -949.299 where: short stacking energy: -392.717 Base-Backbone interact. energy: -1.784 local terms energy: -372.961174 where: bonds (distance) C4'-P energy: -73.201 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -117.505 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1279.752079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.752079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.974859 (E_RNA) where: Base-Base interactions energy: -928.803 where: short stacking energy: -366.603 Base-Backbone interact. energy: -0.864 local terms energy: -351.308260 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -109.097 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1260.390710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.390710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.594238 (E_RNA) where: Base-Base interactions energy: -919.708 where: short stacking energy: -374.448 Base-Backbone interact. energy: -0.731 local terms energy: -341.291704 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -77.165 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -113.054 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1239.879453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.879453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.106882 (E_RNA) where: Base-Base interactions energy: -873.786 where: short stacking energy: -356.393 Base-Backbone interact. energy: -1.085 local terms energy: -367.235530 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -114.193 Dist. restrs. and SS energy: 2.227 (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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1170.468527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.468527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.323426 (E_RNA) where: Base-Base interactions energy: -844.345 where: short stacking energy: -357.786 Base-Backbone interact. energy: -0.516 local terms energy: -328.462253 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -106.631 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1130.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.558806 (E_RNA) where: Base-Base interactions energy: -817.420 where: short stacking energy: -322.145 Base-Backbone interact. energy: -1.188 local terms energy: -313.951000 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -98.238 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1115.833663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.833663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.346158 (E_RNA) where: Base-Base interactions energy: -806.856 where: short stacking energy: -317.984 Base-Backbone interact. energy: 0.175 local terms energy: -310.664814 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -99.200 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1068.250913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.250913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.224419 (E_RNA) where: Base-Base interactions energy: -759.323 where: short stacking energy: -308.318 Base-Backbone interact. energy: 1.101 local terms energy: -319.003139 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -86.966 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -987.463031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.463031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.737604 (E_RNA) where: Base-Base interactions energy: -721.334 where: short stacking energy: -274.831 Base-Backbone interact. energy: 2.429 local terms energy: -270.832838 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1328.230809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.230809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.126913 (E_RNA) where: Base-Base interactions energy: -934.453 where: short stacking energy: -380.511 Base-Backbone interact. energy: -1.256 local terms energy: -394.418145 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -73.772 flat angles C4'-P-C4' energy: -78.278 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -117.088 Dist. restrs. and SS energy: 1.896 (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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1335.303732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.303732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.578542 (E_RNA) where: Base-Base interactions energy: -946.589 where: short stacking energy: -381.507 Base-Backbone interact. energy: -1.119 local terms energy: -391.870543 where: bonds (distance) C4'-P energy: -69.840 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -112.811 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1280.926908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.926908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.247077 (E_RNA) where: Base-Base interactions energy: -919.136 where: short stacking energy: -385.166 Base-Backbone interact. energy: -0.523 local terms energy: -363.587574 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -53.275 tors. eta vs tors. theta energy: -115.252 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1274.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.509220 (E_RNA) where: Base-Base interactions energy: -894.954 where: short stacking energy: -367.281 Base-Backbone interact. energy: -0.177 local terms energy: -382.378153 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -79.640 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -111.430 Dist. restrs. and SS energy: 2.815 (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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1239.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.300317 (E_RNA) where: Base-Base interactions energy: -875.519 where: short stacking energy: -359.739 Base-Backbone interact. energy: 1.039 local terms energy: -366.820879 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -110.504 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1167.280186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.280186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.097749 (E_RNA) where: Base-Base interactions energy: -840.538 where: short stacking energy: -343.024 Base-Backbone interact. energy: -0.955 local terms energy: -327.604729 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -102.386 Dist. restrs. and SS energy: 1.818 (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: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1124.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.998682 (E_RNA) where: Base-Base interactions energy: -799.756 where: short stacking energy: -326.432 Base-Backbone interact. energy: -0.434 local terms energy: -326.809077 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -75.460 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -94.708 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1088.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.957922 (E_RNA) where: Base-Base interactions energy: -775.059 where: short stacking energy: -301.214 Base-Backbone interact. energy: 0.418 local terms energy: -320.316909 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: 6.656 (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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1082.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.227409 (E_RNA) where: Base-Base interactions energy: -793.624 where: short stacking energy: -314.008 Base-Backbone interact. energy: -0.583 local terms energy: -292.019883 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -91.363 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1007.425323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.425323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.074990 (E_RNA) where: Base-Base interactions energy: -720.959 where: short stacking energy: -281.479 Base-Backbone interact. energy: -0.872 local terms energy: -294.243935 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 8.650 (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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1334.363158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.363158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.982079 (E_RNA) where: Base-Base interactions energy: -955.737 where: short stacking energy: -403.557 Base-Backbone interact. energy: -1.079 local terms energy: -379.166285 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -46.942 tors. eta vs tors. theta energy: -120.545 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1307.889801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.889801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.508231 (E_RNA) where: Base-Base interactions energy: -925.400 where: short stacking energy: -390.761 Base-Backbone interact. energy: -0.741 local terms energy: -385.367036 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -70.272 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -54.339 tors. eta vs tors. theta energy: -118.532 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1308.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.395574 (E_RNA) where: Base-Base interactions energy: -930.029 where: short stacking energy: -362.681 Base-Backbone interact. energy: -5.139 local terms energy: -378.228213 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -82.248 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -113.198 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1270.938764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.938764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.839733 (E_RNA) where: Base-Base interactions energy: -904.897 where: short stacking energy: -371.655 Base-Backbone interact. energy: -0.423 local terms energy: -367.520081 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -81.431 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -108.816 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1254.006778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.006778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.476337 (E_RNA) where: Base-Base interactions energy: -893.378 where: short stacking energy: -374.111 Base-Backbone interact. energy: 0.553 local terms energy: -363.650677 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -112.507 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1146.691543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.691543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.538293 (E_RNA) where: Base-Base interactions energy: -825.507 where: short stacking energy: -350.214 Base-Backbone interact. energy: -0.219 local terms energy: -321.812447 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -101.946 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1152.325747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.325747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.210668 (E_RNA) where: Base-Base interactions energy: -833.852 where: short stacking energy: -327.283 Base-Backbone interact. energy: -2.009 local terms energy: -318.349888 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -103.244 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1118.182669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.182669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.594835 (E_RNA) where: Base-Base interactions energy: -796.801 where: short stacking energy: -321.184 Base-Backbone interact. energy: -0.835 local terms energy: -321.958841 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -92.509 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1082.199026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.199026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.900682 (E_RNA) where: Base-Base interactions energy: -781.287 where: short stacking energy: -315.560 Base-Backbone interact. energy: -0.277 local terms energy: -308.336834 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -95.171 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1011.470118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.470118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.629013 (E_RNA) where: Base-Base interactions energy: -732.001 where: short stacking energy: -292.077 Base-Backbone interact. energy: 3.920 local terms energy: -289.548157 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 6.159 (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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1340.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.485010 (E_RNA) where: Base-Base interactions energy: -954.060 where: short stacking energy: -390.900 Base-Backbone interact. energy: -1.675 local terms energy: -386.749562 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -81.002 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -119.232 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1307.890195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.890195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.039377 (E_RNA) where: Base-Base interactions energy: -927.006 where: short stacking energy: -388.953 Base-Backbone interact. energy: -0.916 local terms energy: -382.117732 where: bonds (distance) C4'-P energy: -69.567 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -121.221 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1300.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.650516 (E_RNA) where: Base-Base interactions energy: -922.861 where: short stacking energy: -364.173 Base-Backbone interact. energy: 0.310 local terms energy: -383.098729 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -117.133 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1271.391450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.391450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.343768 (E_RNA) where: Base-Base interactions energy: -920.792 where: short stacking energy: -369.168 Base-Backbone interact. energy: -0.071 local terms energy: -352.480214 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1191.248547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.248547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.091644 (E_RNA) where: Base-Base interactions energy: -852.096 where: short stacking energy: -342.643 Base-Backbone interact. energy: 0.305 local terms energy: -342.300124 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -105.301 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1218.837412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.837412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.477692 (E_RNA) where: Base-Base interactions energy: -870.487 where: short stacking energy: -352.456 Base-Backbone interact. energy: -1.410 local terms energy: -349.581210 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -109.089 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1151.517427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.517427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.249472 (E_RNA) where: Base-Base interactions energy: -814.011 where: short stacking energy: -324.226 Base-Backbone interact. energy: -1.210 local terms energy: -339.027994 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -99.715 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1149.157352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.157352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.418280 (E_RNA) where: Base-Base interactions energy: -800.549 where: short stacking energy: -319.558 Base-Backbone interact. energy: 0.205 local terms energy: -351.073830 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -103.104 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1067.108779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.108779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.052808 (E_RNA) where: Base-Base interactions energy: -786.165 where: short stacking energy: -309.257 Base-Backbone interact. energy: -1.167 local terms energy: -282.720327 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -994.745773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.745773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.871786 (E_RNA) where: Base-Base interactions energy: -696.663 where: short stacking energy: -276.182 Base-Backbone interact. energy: -2.581 local terms energy: -297.628160 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1336.054413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.054413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.393201 (E_RNA) where: Base-Base interactions energy: -950.318 where: short stacking energy: -394.189 Base-Backbone interact. energy: -0.541 local terms energy: -386.534498 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -121.589 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1309.647777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.647777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.377085 (E_RNA) where: Base-Base interactions energy: -932.279 where: short stacking energy: -378.303 Base-Backbone interact. energy: -0.087 local terms energy: -379.011135 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -113.439 Dist. restrs. and SS energy: 1.729 (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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1283.932559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.932559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.242399 (E_RNA) where: Base-Base interactions energy: -915.746 where: short stacking energy: -373.980 Base-Backbone interact. energy: -0.611 local terms energy: -371.884818 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -68.463 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -114.250 Dist. restrs. and SS energy: 4.310 (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: 235 Temperature: 1.050000 Total energy: -1278.010403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.010403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.769062 (E_RNA) where: Base-Base interactions energy: -929.245 where: short stacking energy: -381.266 Base-Backbone interact. energy: -0.815 local terms energy: -349.708807 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -116.615 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1213.069369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.069369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.491288 (E_RNA) where: Base-Base interactions energy: -880.063 where: short stacking energy: -369.083 Base-Backbone interact. energy: -0.827 local terms energy: -334.600956 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -102.855 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1185.587660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.587660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.632907 (E_RNA) where: Base-Base interactions energy: -848.488 where: short stacking energy: -355.421 Base-Backbone interact. energy: -0.989 local terms energy: -339.156221 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -110.348 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1193.243279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.243279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.258196 (E_RNA) where: Base-Base interactions energy: -854.041 where: short stacking energy: -338.211 Base-Backbone interact. energy: -0.933 local terms energy: -340.285039 where: bonds (distance) C4'-P energy: -65.046 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -73.735 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -99.944 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1127.734764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.734764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.580190 (E_RNA) where: Base-Base interactions energy: -830.054 where: short stacking energy: -323.235 Base-Backbone interact. energy: -1.006 local terms energy: -299.519877 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -93.238 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1082.191210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.191210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.254694 (E_RNA) where: Base-Base interactions energy: -771.844 where: short stacking energy: -308.037 Base-Backbone interact. energy: -1.022 local terms energy: -312.388526 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -99.225 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1005.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.678798 (E_RNA) where: Base-Base interactions energy: -725.881 where: short stacking energy: -273.079 Base-Backbone interact. energy: 0.948 local terms energy: -283.746318 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 3.046 (S_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: 236 Temperature: 0.900000 Total energy: -1330.147446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.147446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.434080 (E_RNA) where: Base-Base interactions energy: -941.386 where: short stacking energy: -389.416 Base-Backbone interact. energy: -0.963 local terms energy: -390.085046 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -72.226 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -123.125 Dist. restrs. and SS energy: 2.287 (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: 236 Temperature: 0.950000 Total energy: -1315.706449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.706449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.295993 (E_RNA) where: Base-Base interactions energy: -947.275 where: short stacking energy: -393.891 Base-Backbone interact. energy: -1.570 local terms energy: -369.450289 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -115.216 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1287.589350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.589350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.196044 (E_RNA) where: Base-Base interactions energy: -916.341 where: short stacking energy: -365.476 Base-Backbone interact. energy: -0.979 local terms energy: -373.875413 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -114.569 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1272.838793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.838793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.061957 (E_RNA) where: Base-Base interactions energy: -896.785 where: short stacking energy: -371.605 Base-Backbone interact. energy: 0.122 local terms energy: -378.399447 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -76.128 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -117.130 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1213.302062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.302062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.339185 (E_RNA) where: Base-Base interactions energy: -854.100 where: short stacking energy: -355.656 Base-Backbone interact. energy: 0.946 local terms energy: -362.185224 where: bonds (distance) C4'-P energy: -61.811 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -109.564 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1183.710852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.710852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.951587 (E_RNA) where: Base-Base interactions energy: -835.541 where: short stacking energy: -332.384 Base-Backbone interact. energy: -2.594 local terms energy: -349.816440 where: bonds (distance) C4'-P energy: -71.306 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -104.915 Dist. restrs. and SS energy: 4.241 (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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1206.177801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.177801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.293777 (E_RNA) where: Base-Base interactions energy: -862.999 where: short stacking energy: -352.224 Base-Backbone interact. energy: -0.318 local terms energy: -344.976648 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -106.364 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1123.915387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.915387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.717753 (E_RNA) where: Base-Base interactions energy: -809.458 where: short stacking energy: -332.095 Base-Backbone interact. energy: 3.258 local terms energy: -320.517734 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -101.285 Dist. restrs. and SS energy: 2.802 (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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1119.396000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.396000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.814546 (E_RNA) where: Base-Base interactions energy: -796.109 where: short stacking energy: -313.171 Base-Backbone interact. energy: 1.338 local terms energy: -327.043722 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -96.394 Dist. restrs. and SS energy: 2.419 (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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -987.927585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.927585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.224649 (E_RNA) where: Base-Base interactions energy: -733.042 where: short stacking energy: -292.167 Base-Backbone interact. energy: 1.359 local terms energy: -261.541817 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 5.297 (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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1337.695087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.695087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.885146 (E_RNA) where: Base-Base interactions energy: -952.816 where: short stacking energy: -393.142 Base-Backbone interact. energy: 2.695 local terms energy: -389.764010 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -81.132 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -120.493 Dist. restrs. and SS energy: 2.190 (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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1301.507191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.507191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.448201 (E_RNA) where: Base-Base interactions energy: -937.906 where: short stacking energy: -374.979 Base-Backbone interact. energy: -2.422 local terms energy: -365.119899 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -113.168 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1275.979723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.979723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.495257 (E_RNA) where: Base-Base interactions energy: -896.187 where: short stacking energy: -367.414 Base-Backbone interact. energy: -0.457 local terms energy: -380.851326 where: bonds (distance) C4'-P energy: -68.711 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -59.529 tors. eta vs tors. theta energy: -108.928 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1288.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.764379 (E_RNA) where: Base-Base interactions energy: -908.902 where: short stacking energy: -373.207 Base-Backbone interact. energy: -1.466 local terms energy: -380.396196 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -75.820 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -116.532 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1198.318911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.318911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.594725 (E_RNA) where: Base-Base interactions energy: -848.717 where: short stacking energy: -355.233 Base-Backbone interact. energy: -0.118 local terms energy: -351.759044 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -105.118 Dist. restrs. and SS energy: 2.276 (S_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: 237 Temperature: 1.150000 Total energy: -1178.212051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.212051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.019523 (E_RNA) where: Base-Base interactions energy: -842.326 where: short stacking energy: -352.510 Base-Backbone interact. energy: -0.349 local terms energy: -337.344632 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -107.984 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1161.419067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.419067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.238667 (E_RNA) where: Base-Base interactions energy: -837.174 where: short stacking energy: -340.694 Base-Backbone interact. energy: -0.927 local terms energy: -327.137414 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -73.086 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -100.503 Dist. restrs. and SS energy: 3.820 (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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1132.494757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.494757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.207154 (E_RNA) where: Base-Base interactions energy: -815.244 where: short stacking energy: -327.507 Base-Backbone interact. energy: -2.117 local terms energy: -315.845672 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -100.533 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1109.726483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.726483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.055585 (E_RNA) where: Base-Base interactions energy: -783.412 where: short stacking energy: -312.443 Base-Backbone interact. energy: 0.258 local terms energy: -328.901417 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -99.130 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1051.115602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.115602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.951950 (E_RNA) where: Base-Base interactions energy: -761.489 where: short stacking energy: -294.477 Base-Backbone interact. energy: -3.055 local terms energy: -290.408453 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -84.463 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1338.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.156025 (E_RNA) where: Base-Base interactions energy: -952.734 where: short stacking energy: -395.416 Base-Backbone interact. energy: -1.511 local terms energy: -385.911135 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -122.563 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1303.814928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.814928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.319474 (E_RNA) where: Base-Base interactions energy: -935.317 where: short stacking energy: -386.926 Base-Backbone interact. energy: 0.041 local terms energy: -373.043423 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -72.346 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -113.826 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1274.269546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.269546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.638009 (E_RNA) where: Base-Base interactions energy: -910.994 where: short stacking energy: -369.818 Base-Backbone interact. energy: -0.827 local terms energy: -363.816385 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -111.053 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1254.845650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.845650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.118989 (E_RNA) where: Base-Base interactions energy: -885.670 where: short stacking energy: -357.817 Base-Backbone interact. energy: 0.175 local terms energy: -370.623728 where: bonds (distance) C4'-P energy: -73.233 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -106.366 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1201.127712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.127712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.516828 (E_RNA) where: Base-Base interactions energy: -853.040 where: short stacking energy: -353.052 Base-Backbone interact. energy: -0.743 local terms energy: -348.734019 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -107.366 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1144.204854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.204854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.993820 (E_RNA) where: Base-Base interactions energy: -792.991 where: short stacking energy: -318.122 Base-Backbone interact. energy: -0.613 local terms energy: -353.390348 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -100.051 Dist. restrs. and SS energy: 2.789 (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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1172.744839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.744839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.613809 (E_RNA) where: Base-Base interactions energy: -841.664 where: short stacking energy: -334.041 Base-Backbone interact. energy: -0.501 local terms energy: -332.448378 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -108.143 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1140.014295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.014295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.429590 (E_RNA) where: Base-Base interactions energy: -820.140 where: short stacking energy: -336.943 Base-Backbone interact. energy: 1.504 local terms energy: -324.794304 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -97.014 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1104.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.306694 (E_RNA) where: Base-Base interactions energy: -791.314 where: short stacking energy: -321.763 Base-Backbone interact. energy: -0.939 local terms energy: -315.640126 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -95.547 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1001.537591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.537591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.892771 (E_RNA) where: Base-Base interactions energy: -738.513 where: short stacking energy: -277.830 Base-Backbone interact. energy: 0.170 local terms energy: -266.549463 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1334.743534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.743534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.513498 (E_RNA) where: Base-Base interactions energy: -947.729 where: short stacking energy: -396.214 Base-Backbone interact. energy: -0.981 local terms energy: -387.804093 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -121.490 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1306.063138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.063138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.252990 (E_RNA) where: Base-Base interactions energy: -931.296 where: short stacking energy: -379.731 Base-Backbone interact. energy: 2.357 local terms energy: -379.314544 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -72.373 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -114.355 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1297.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.369125 (E_RNA) where: Base-Base interactions energy: -928.482 where: short stacking energy: -392.346 Base-Backbone interact. energy: 0.262 local terms energy: -372.149777 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -116.518 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1248.498890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.498890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.660523 (E_RNA) where: Base-Base interactions energy: -878.605 where: short stacking energy: -367.733 Base-Backbone interact. energy: -0.368 local terms energy: -370.687638 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -114.655 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1224.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.511574 (E_RNA) where: Base-Base interactions energy: -877.641 where: short stacking energy: -351.255 Base-Backbone interact. energy: -0.427 local terms energy: -347.443743 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -101.883 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1218.743113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.743113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.196165 (E_RNA) where: Base-Base interactions energy: -872.221 where: short stacking energy: -343.773 Base-Backbone interact. energy: 0.719 local terms energy: -349.693930 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -76.101 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -104.249 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1155.656149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.656149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.462631 (E_RNA) where: Base-Base interactions energy: -817.272 where: short stacking energy: -333.917 Base-Backbone interact. energy: 0.105 local terms energy: -341.295769 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -99.957 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: 239 Temperature: 1.250000 Total energy: -1137.081775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.081775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.582226 (E_RNA) where: Base-Base interactions energy: -805.783 where: short stacking energy: -318.440 Base-Backbone interact. energy: 0.319 local terms energy: -334.118450 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 2.500 (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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1107.368083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.368083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.426319 (E_RNA) where: Base-Base interactions energy: -793.777 where: short stacking energy: -329.244 Base-Backbone interact. energy: -0.840 local terms energy: -315.809576 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -106.300 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1018.549358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.549358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.801002 (E_RNA) where: Base-Base interactions energy: -726.633 where: short stacking energy: -293.792 Base-Backbone interact. energy: 1.597 local terms energy: -296.764866 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -83.595 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1325.752845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.752845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.496462 (E_RNA) where: Base-Base interactions energy: -943.213 where: short stacking energy: -384.104 Base-Backbone interact. energy: 1.387 local terms energy: -385.670199 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -81.193 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -108.629 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1302.534165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.534165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.076468 (E_RNA) where: Base-Base interactions energy: -938.071 where: short stacking energy: -372.255 Base-Backbone interact. energy: -0.411 local terms energy: -365.594313 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -80.998 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -109.317 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1292.309552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.309552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.942787 (E_RNA) where: Base-Base interactions energy: -928.816 where: short stacking energy: -385.112 Base-Backbone interact. energy: -0.689 local terms energy: -366.438015 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -114.310 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1255.756464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.756464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.844662 (E_RNA) where: Base-Base interactions energy: -885.840 where: short stacking energy: -380.739 Base-Backbone interact. energy: -1.835 local terms energy: -370.169594 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -76.219 flat angles P-C4'-P energy: -55.697 tors. eta vs tors. theta energy: -111.136 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1215.472295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.472295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.960753 (E_RNA) where: Base-Base interactions energy: -869.317 where: short stacking energy: -345.717 Base-Backbone interact. energy: -0.318 local terms energy: -346.325475 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -102.154 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1210.427741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.427741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.510805 (E_RNA) where: Base-Base interactions energy: -857.187 where: short stacking energy: -354.007 Base-Backbone interact. energy: -0.604 local terms energy: -355.720167 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -112.288 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1166.438583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.438583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.802519 (E_RNA) where: Base-Base interactions energy: -837.023 where: short stacking energy: -329.347 Base-Backbone interact. energy: -0.573 local terms energy: -331.206467 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1112.449642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.449642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.576087 (E_RNA) where: Base-Base interactions energy: -809.071 where: short stacking energy: -322.767 Base-Backbone interact. energy: -0.722 local terms energy: -304.783187 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1105.780263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.780263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.380572 (E_RNA) where: Base-Base interactions energy: -811.961 where: short stacking energy: -317.795 Base-Backbone interact. energy: -0.103 local terms energy: -302.316479 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -102.861 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1011.402857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.402857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.966114 (E_RNA) where: Base-Base interactions energy: -747.972 where: short stacking energy: -286.160 Base-Backbone interact. energy: 4.174 local terms energy: -271.168337 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: 3.563 (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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1335.373269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.373269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.744768 (E_RNA) where: Base-Base interactions energy: -946.848 where: short stacking energy: -391.202 Base-Backbone interact. energy: -0.518 local terms energy: -390.378058 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -117.667 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1297.125300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.125300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.889962 (E_RNA) where: Base-Base interactions energy: -937.908 where: short stacking energy: -389.754 Base-Backbone interact. energy: 0.391 local terms energy: -363.373393 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -76.029 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -116.741 Dist. restrs. and SS energy: 3.765 (S_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: 241 Temperature: 1.000000 Total energy: -1302.028459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.028459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.350098 (E_RNA) where: Base-Base interactions energy: -926.427 where: short stacking energy: -381.640 Base-Backbone interact. energy: -0.234 local terms energy: -377.689381 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -52.249 tors. eta vs tors. theta energy: -121.704 Dist. restrs. and SS energy: 2.322 (S_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: 241 Temperature: 1.050000 Total energy: -1251.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.014816 (E_RNA) where: Base-Base interactions energy: -897.489 where: short stacking energy: -362.280 Base-Backbone interact. energy: -0.443 local terms energy: -355.082901 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -65.404 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -107.659 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1209.639166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.639166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.224303 (E_RNA) where: Base-Base interactions energy: -861.757 where: short stacking energy: -357.749 Base-Backbone interact. energy: -1.834 local terms energy: -347.633320 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -107.176 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1220.901174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.901174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.604145 (E_RNA) where: Base-Base interactions energy: -876.394 where: short stacking energy: -347.578 Base-Backbone interact. energy: -0.620 local terms energy: -345.590653 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -101.827 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1171.495675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.495675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.186023 (E_RNA) where: Base-Base interactions energy: -855.525 where: short stacking energy: -332.047 Base-Backbone interact. energy: -1.834 local terms energy: -316.827093 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -100.429 Dist. restrs. and SS energy: 2.690 (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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1123.492277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.794795 (E_RNA) where: Base-Base interactions energy: -802.433 where: short stacking energy: -325.180 Base-Backbone interact. energy: -0.503 local terms energy: -322.859644 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -97.603 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1137.381865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.381865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.898138 (E_RNA) where: Base-Base interactions energy: -811.408 where: short stacking energy: -336.666 Base-Backbone interact. energy: -0.904 local terms energy: -327.586199 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -96.258 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1017.299732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.709349 (E_RNA) where: Base-Base interactions energy: -741.393 where: short stacking energy: -298.305 Base-Backbone interact. energy: -1.097 local terms energy: -277.219357 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1320.192140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.192140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.884447 (E_RNA) where: Base-Base interactions energy: -942.662 where: short stacking energy: -382.348 Base-Backbone interact. energy: -2.915 local terms energy: -379.307976 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -69.731 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -110.874 Dist. restrs. and SS energy: 4.692 (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: 242 Temperature: 0.950000 Total energy: -1308.886439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.886439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.394875 (E_RNA) where: Base-Base interactions energy: -943.095 where: short stacking energy: -387.948 Base-Backbone interact. energy: -0.884 local terms energy: -366.415562 where: bonds (distance) C4'-P energy: -64.738 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -71.347 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -112.979 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1299.911627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.736813 (E_RNA) where: Base-Base interactions energy: -926.250 where: short stacking energy: -372.220 Base-Backbone interact. energy: -1.473 local terms energy: -374.014085 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -115.311 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1233.684646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.684646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.689241 (E_RNA) where: Base-Base interactions energy: -885.206 where: short stacking energy: -373.454 Base-Backbone interact. energy: -0.555 local terms energy: -348.928411 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -110.891 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1237.208009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.208009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.306484 (E_RNA) where: Base-Base interactions energy: -873.312 where: short stacking energy: -353.340 Base-Backbone interact. energy: 0.583 local terms energy: -366.578008 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -77.832 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -107.781 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1187.966996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.966996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.578712 (E_RNA) where: Base-Base interactions energy: -854.593 where: short stacking energy: -367.350 Base-Backbone interact. energy: -0.222 local terms energy: -334.764138 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -72.674 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -111.365 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1162.588873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.588873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.511738 (E_RNA) where: Base-Base interactions energy: -822.976 where: short stacking energy: -333.707 Base-Backbone interact. energy: -3.289 local terms energy: -339.246920 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -75.179 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -98.425 Dist. restrs. and SS energy: 2.923 (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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1177.147963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.147963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.617632 (E_RNA) where: Base-Base interactions energy: -859.023 where: short stacking energy: -350.384 Base-Backbone interact. energy: 2.594 local terms energy: -323.189075 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -110.372 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1074.254734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.254734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.443307 (E_RNA) where: Base-Base interactions energy: -780.627 where: short stacking energy: -296.612 Base-Backbone interact. energy: -1.015 local terms energy: -294.801528 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 2.189 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1084.907707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.907707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.547382 (E_RNA) where: Base-Base interactions energy: -790.066 where: short stacking energy: -292.789 Base-Backbone interact. energy: 0.447 local terms energy: -297.928730 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -51.036 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1332.124537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.124537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.042297 (E_RNA) where: Base-Base interactions energy: -949.781 where: short stacking energy: -390.646 Base-Backbone interact. energy: -0.445 local terms energy: -386.816917 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -83.613 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -115.209 Dist. restrs. and SS energy: 4.918 (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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1310.356785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.356785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.677415 (E_RNA) where: Base-Base interactions energy: -931.071 where: short stacking energy: -381.978 Base-Backbone interact. energy: -0.712 local terms energy: -379.894030 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -56.827 tors. eta vs tors. theta energy: -120.171 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1297.444356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.444356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.968835 (E_RNA) where: Base-Base interactions energy: -931.460 where: short stacking energy: -383.712 Base-Backbone interact. energy: -0.637 local terms energy: -366.872074 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -57.448 tors. eta vs tors. theta energy: -113.695 Dist. restrs. and SS energy: 1.524 (S_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: 243 Temperature: 1.050000 Total energy: -1229.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.574752 (E_RNA) where: Base-Base interactions energy: -885.068 where: short stacking energy: -372.608 Base-Backbone interact. energy: -0.495 local terms energy: -346.011410 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -111.666 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1219.338840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.338840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.395206 (E_RNA) where: Base-Base interactions energy: -876.436 where: short stacking energy: -354.849 Base-Backbone interact. energy: -0.372 local terms energy: -344.587385 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -77.154 flat angles P-C4'-P energy: -58.117 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1168.678337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.678337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.960939 (E_RNA) where: Base-Base interactions energy: -840.834 where: short stacking energy: -350.827 Base-Backbone interact. energy: -1.074 local terms energy: -328.052673 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -99.400 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1148.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.661452 (E_RNA) where: Base-Base interactions energy: -828.565 where: short stacking energy: -338.003 Base-Backbone interact. energy: -1.448 local terms energy: -320.648903 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -100.179 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1184.528677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.528677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.173035 (E_RNA) where: Base-Base interactions energy: -855.314 where: short stacking energy: -337.300 Base-Backbone interact. energy: 3.225 local terms energy: -335.084254 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -107.747 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1047.843272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.843272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.641670 (E_RNA) where: Base-Base interactions energy: -769.279 where: short stacking energy: -292.479 Base-Backbone interact. energy: 1.317 local terms energy: -281.679546 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -79.013 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1053.364022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.364022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.975013 (E_RNA) where: Base-Base interactions energy: -762.904 where: short stacking energy: -294.003 Base-Backbone interact. energy: 0.006 local terms energy: -295.077673 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1332.028621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.028621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.761242 (E_RNA) where: Base-Base interactions energy: -957.068 where: short stacking energy: -387.738 Base-Backbone interact. energy: -0.274 local terms energy: -378.418549 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -114.564 Dist. restrs. and SS energy: 3.733 (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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1325.819103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.755286 (E_RNA) where: Base-Base interactions energy: -934.811 where: short stacking energy: -394.579 Base-Backbone interact. energy: -0.468 local terms energy: -392.476929 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -79.952 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -119.977 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1300.185115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.185115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.443642 (E_RNA) where: Base-Base interactions energy: -934.282 where: short stacking energy: -372.860 Base-Backbone interact. energy: -1.082 local terms energy: -367.079521 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -54.184 tors. eta vs tors. theta energy: -110.639 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1226.225601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.225601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.408399 (E_RNA) where: Base-Base interactions energy: -870.273 where: short stacking energy: -358.073 Base-Backbone interact. energy: 2.983 local terms energy: -360.118521 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -106.149 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1228.073098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.073098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.342445 (E_RNA) where: Base-Base interactions energy: -888.871 where: short stacking energy: -356.059 Base-Backbone interact. energy: 0.604 local terms energy: -342.076132 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -108.826 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1164.176995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.176995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.627979 (E_RNA) where: Base-Base interactions energy: -823.075 where: short stacking energy: -342.308 Base-Backbone interact. energy: 0.302 local terms energy: -343.854405 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -104.589 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1164.605570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.605570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.286040 (E_RNA) where: Base-Base interactions energy: -827.801 where: short stacking energy: -350.537 Base-Backbone interact. energy: -1.094 local terms energy: -339.390866 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -107.252 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1150.828762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.828762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.788203 (E_RNA) where: Base-Base interactions energy: -827.880 where: short stacking energy: -337.854 Base-Backbone interact. energy: 2.592 local terms energy: -327.500061 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -96.015 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1067.363380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.363380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.265681 (E_RNA) where: Base-Base interactions energy: -760.354 where: short stacking energy: -312.967 Base-Backbone interact. energy: -0.619 local terms energy: -308.292520 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -90.653 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1031.299139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.411650 (E_RNA) where: Base-Base interactions energy: -728.238 where: short stacking energy: -276.227 Base-Backbone interact. energy: 3.797 local terms energy: -309.971012 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -88.532 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1318.109843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.109843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.052675 (E_RNA) where: Base-Base interactions energy: -936.381 where: short stacking energy: -405.410 Base-Backbone interact. energy: -0.485 local terms energy: -385.186667 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: 3.943 (S_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: 245 Temperature: 0.950000 Total energy: -1312.462267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.462267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.723949 (E_RNA) where: Base-Base interactions energy: -921.154 where: short stacking energy: -379.473 Base-Backbone interact. energy: -0.469 local terms energy: -393.100970 where: bonds (distance) C4'-P energy: -73.059 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -116.474 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1283.033300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.033300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.861931 (E_RNA) where: Base-Base interactions energy: -923.153 where: short stacking energy: -369.182 Base-Backbone interact. energy: -0.425 local terms energy: -361.283809 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -78.879 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -113.345 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1262.101822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.101822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.150758 (E_RNA) where: Base-Base interactions energy: -906.318 where: short stacking energy: -361.658 Base-Backbone interact. energy: 2.203 local terms energy: -360.035654 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -112.362 Dist. restrs. and SS energy: 2.049 (S_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: 245 Temperature: 1.100000 Total energy: -1192.563613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.563613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.991485 (E_RNA) where: Base-Base interactions energy: -833.778 where: short stacking energy: -339.073 Base-Backbone interact. energy: -0.858 local terms energy: -358.355082 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -102.452 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1178.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.248946 (E_RNA) where: Base-Base interactions energy: -853.821 where: short stacking energy: -343.531 Base-Backbone interact. energy: -1.893 local terms energy: -325.534707 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -105.349 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1156.114022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.114022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.195560 (E_RNA) where: Base-Base interactions energy: -829.027 where: short stacking energy: -346.148 Base-Backbone interact. energy: -0.631 local terms energy: -329.537372 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -103.698 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1155.846650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.846650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.246349 (E_RNA) where: Base-Base interactions energy: -841.217 where: short stacking energy: -333.148 Base-Backbone interact. energy: 3.659 local terms energy: -320.688199 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1064.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.959271 (E_RNA) where: Base-Base interactions energy: -783.585 where: short stacking energy: -313.628 Base-Backbone interact. energy: 2.241 local terms energy: -285.615414 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -71.342 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: 2.162 (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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1046.940213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.940213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.446764 (E_RNA) where: Base-Base interactions energy: -759.630 where: short stacking energy: -297.877 Base-Backbone interact. energy: -0.364 local terms energy: -291.452800 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -98.663 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1336.051092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.051092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.567916 (E_RNA) where: Base-Base interactions energy: -941.903 where: short stacking energy: -394.907 Base-Backbone interact. energy: -0.859 local terms energy: -395.806075 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -86.789 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -122.829 Dist. restrs. and SS energy: 2.517 (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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1289.516773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.516773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.673047 (E_RNA) where: Base-Base interactions energy: -919.969 where: short stacking energy: -372.490 Base-Backbone interact. energy: -0.630 local terms energy: -372.073830 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -63.369 tors. eta vs tors. theta energy: -109.253 Dist. restrs. and SS energy: 3.156 (S_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: 246 Temperature: 1.000000 Total energy: -1287.002141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.002141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.537754 (E_RNA) where: Base-Base interactions energy: -936.202 where: short stacking energy: -376.353 Base-Backbone interact. energy: 1.712 local terms energy: -355.047453 where: bonds (distance) C4'-P energy: -63.053 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -108.013 Dist. restrs. and SS energy: 2.536 (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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1264.855065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.855065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.334395 (E_RNA) where: Base-Base interactions energy: -910.326 where: short stacking energy: -357.175 Base-Backbone interact. energy: -0.592 local terms energy: -355.416503 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -108.625 Dist. restrs. and SS energy: 1.479 (S_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: -1204.496660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.496660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.796835 (E_RNA) where: Base-Base interactions energy: -848.837 where: short stacking energy: -335.676 Base-Backbone interact. energy: 1.340 local terms energy: -359.299810 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -107.644 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1175.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.773169 (E_RNA) where: Base-Base interactions energy: -840.870 where: short stacking energy: -349.819 Base-Backbone interact. energy: 0.881 local terms energy: -335.784235 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -98.330 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1187.352521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.352521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.801963 (E_RNA) where: Base-Base interactions energy: -874.722 where: short stacking energy: -357.069 Base-Backbone interact. energy: 2.286 local terms energy: -319.366118 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -110.028 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: 246 Temperature: 1.250000 Total energy: -1108.476194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.476194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.438684 (E_RNA) where: Base-Base interactions energy: -805.205 where: short stacking energy: -331.685 Base-Backbone interact. energy: -0.316 local terms energy: -305.917876 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -96.678 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: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1058.233098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.024755 (E_RNA) where: Base-Base interactions energy: -752.099 where: short stacking energy: -292.130 Base-Backbone interact. energy: -2.334 local terms energy: -309.592486 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -87.737 Dist. restrs. and SS energy: 5.792 (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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1069.316556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.482075 (E_RNA) where: Base-Base interactions energy: -760.542 where: short stacking energy: -294.983 Base-Backbone interact. energy: -1.162 local terms energy: -310.778277 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 3.166 (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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1337.158164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.158164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.492886 (E_RNA) where: Base-Base interactions energy: -943.940 where: short stacking energy: -389.985 Base-Backbone interact. energy: -0.711 local terms energy: -393.842107 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -119.851 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1304.359721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.359721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.349974 (E_RNA) where: Base-Base interactions energy: -935.449 where: short stacking energy: -369.662 Base-Backbone interact. energy: -0.510 local terms energy: -370.391874 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -80.847 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -110.594 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1281.887845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.887845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.915829 (E_RNA) where: Base-Base interactions energy: -915.163 where: short stacking energy: -364.866 Base-Backbone interact. energy: -0.854 local terms energy: -370.172336 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -79.535 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -109.598 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1257.375846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.375846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.567036 (E_RNA) where: Base-Base interactions energy: -877.416 where: short stacking energy: -361.245 Base-Backbone interact. energy: 0.627 local terms energy: -383.692667 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -81.135 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -115.980 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1202.078059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.078059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.305501 (E_RNA) where: Base-Base interactions energy: -876.140 where: short stacking energy: -345.423 Base-Backbone interact. energy: -1.549 local terms energy: -326.616593 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -100.898 Dist. restrs. and SS energy: 2.227 (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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1208.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.088267 (E_RNA) where: Base-Base interactions energy: -874.166 where: short stacking energy: -351.671 Base-Backbone interact. energy: 0.770 local terms energy: -337.691770 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -106.277 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1151.880335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.880335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.848575 (E_RNA) where: Base-Base interactions energy: -838.704 where: short stacking energy: -348.485 Base-Backbone interact. energy: -0.755 local terms energy: -314.388853 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -103.467 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1111.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.783071 (E_RNA) where: Base-Base interactions energy: -823.643 where: short stacking energy: -331.765 Base-Backbone interact. energy: -1.109 local terms energy: -289.031402 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -102.914 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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1067.876719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.876719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.894469 (E_RNA) where: Base-Base interactions energy: -758.461 where: short stacking energy: -313.880 Base-Backbone interact. energy: 1.369 local terms energy: -312.802623 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1025.978029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.978029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.838827 (E_RNA) where: Base-Base interactions energy: -730.314 where: short stacking energy: -299.819 Base-Backbone interact. energy: 0.178 local terms energy: -299.702452 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -91.804 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1331.419322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.676447 (E_RNA) where: Base-Base interactions energy: -940.081 where: short stacking energy: -391.345 Base-Backbone interact. energy: -1.307 local terms energy: -391.288880 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -78.171 flat angles P-C4'-P energy: -61.545 tors. eta vs tors. theta energy: -117.825 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1322.150060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.150060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.891881 (E_RNA) where: Base-Base interactions energy: -941.786 where: short stacking energy: -385.646 Base-Backbone interact. energy: -1.192 local terms energy: -381.913916 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -76.214 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -112.749 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1265.427369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.427369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.874712 (E_RNA) where: Base-Base interactions energy: -915.092 where: short stacking energy: -376.921 Base-Backbone interact. energy: -0.738 local terms energy: -354.044605 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -71.589 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -104.499 Dist. restrs. and SS energy: 4.447 (S_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: 248 Temperature: 1.050000 Total energy: -1250.088864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.088864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.830751 (E_RNA) where: Base-Base interactions energy: -890.266 where: short stacking energy: -358.181 Base-Backbone interact. energy: -0.309 local terms energy: -360.256427 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -113.552 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1244.529310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.529310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.177789 (E_RNA) where: Base-Base interactions energy: -886.215 where: short stacking energy: -370.345 Base-Backbone interact. energy: -1.737 local terms energy: -358.226414 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -111.568 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1193.463785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.463785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.020466 (E_RNA) where: Base-Base interactions energy: -853.481 where: short stacking energy: -337.873 Base-Backbone interact. energy: 0.328 local terms energy: -341.867344 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -76.488 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -100.157 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1164.114502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.114502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.241717 (E_RNA) where: Base-Base interactions energy: -836.768 where: short stacking energy: -341.574 Base-Backbone interact. energy: -0.443 local terms energy: -329.031248 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -71.551 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -95.669 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1146.249272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.249272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.725163 (E_RNA) where: Base-Base interactions energy: -835.536 where: short stacking energy: -323.732 Base-Backbone interact. energy: 0.957 local terms energy: -313.146665 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -98.107 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1057.793584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.793584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.638191 (E_RNA) where: Base-Base interactions energy: -759.983 where: short stacking energy: -290.259 Base-Backbone interact. energy: -3.197 local terms energy: -299.458051 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -80.720 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1101.978179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.978179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.024589 (E_RNA) where: Base-Base interactions energy: -796.190 where: short stacking energy: -325.194 Base-Backbone interact. energy: -0.100 local terms energy: -307.734913 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -101.277 Dist. restrs. and SS energy: 2.046 (S_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: 249 Temperature: 0.900000 Total energy: -1333.094137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.094137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.659623 (E_RNA) where: Base-Base interactions energy: -944.987 where: short stacking energy: -395.694 Base-Backbone interact. energy: -1.019 local terms energy: -389.653815 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -73.153 flat angles P-C4'-P energy: -58.506 tors. eta vs tors. theta energy: -123.250 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1298.289257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.309017 (E_RNA) where: Base-Base interactions energy: -929.124 where: short stacking energy: -379.836 Base-Backbone interact. energy: -1.314 local terms energy: -369.870142 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -115.221 Dist. restrs. and SS energy: 2.020 (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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1266.027624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.027624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.527101 (E_RNA) where: Base-Base interactions energy: -903.022 where: short stacking energy: -375.942 Base-Backbone interact. energy: -0.444 local terms energy: -366.060487 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -110.514 Dist. restrs. and SS energy: 3.499 (S_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: 249 Temperature: 1.050000 Total energy: -1276.878540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.087076 (E_RNA) where: Base-Base interactions energy: -926.213 where: short stacking energy: -369.197 Base-Backbone interact. energy: -0.902 local terms energy: -350.972299 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -109.586 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1241.334366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.334366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.868166 (E_RNA) where: Base-Base interactions energy: -901.623 where: short stacking energy: -358.304 Base-Backbone interact. energy: -0.788 local terms energy: -340.457066 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -79.589 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -108.827 Dist. restrs. and SS energy: 1.534 (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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1179.038193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.038193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.490371 (E_RNA) where: Base-Base interactions energy: -827.304 where: short stacking energy: -333.807 Base-Backbone interact. energy: -0.688 local terms energy: -353.498982 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -105.698 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1170.922399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.922399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.868678 (E_RNA) where: Base-Base interactions energy: -827.113 where: short stacking energy: -344.143 Base-Backbone interact. energy: -0.609 local terms energy: -345.146979 where: bonds (distance) C4'-P energy: -68.403 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -99.569 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1062.476094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.476094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.280610 (E_RNA) where: Base-Base interactions energy: -780.307 where: short stacking energy: -314.376 Base-Backbone interact. energy: -0.034 local terms energy: -282.939466 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -81.817 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1101.320646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.320646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.401204 (E_RNA) where: Base-Base interactions energy: -797.760 where: short stacking energy: -322.462 Base-Backbone interact. energy: -0.118 local terms energy: -305.523235 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1066.926895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.926895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.398648 (E_RNA) where: Base-Base interactions energy: -777.339 where: short stacking energy: -307.166 Base-Backbone interact. energy: -0.311 local terms energy: -291.748641 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1333.657331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.657331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.821835 (E_RNA) where: Base-Base interactions energy: -954.262 where: short stacking energy: -405.167 Base-Backbone interact. energy: -0.965 local terms energy: -379.594873 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -80.755 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -117.719 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1309.501111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.501111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.412489 (E_RNA) where: Base-Base interactions energy: -937.224 where: short stacking energy: -389.846 Base-Backbone interact. energy: -1.522 local terms energy: -372.666258 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -118.186 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1264.168675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.168675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.134828 (E_RNA) where: Base-Base interactions energy: -888.635 where: short stacking energy: -356.353 Base-Backbone interact. energy: -1.161 local terms energy: -377.338859 where: bonds (distance) C4'-P energy: -70.552 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -111.342 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1259.583614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.583614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.379691 (E_RNA) where: Base-Base interactions energy: -901.779 where: short stacking energy: -374.399 Base-Backbone interact. energy: -0.556 local terms energy: -359.044660 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -77.333 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -113.086 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1252.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.497555 (E_RNA) where: Base-Base interactions energy: -898.811 where: short stacking energy: -364.324 Base-Backbone interact. energy: -0.326 local terms energy: -356.360684 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -117.562 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1193.578476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.578476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.947600 (E_RNA) where: Base-Base interactions energy: -855.259 where: short stacking energy: -343.403 Base-Backbone interact. energy: -0.525 local terms energy: -340.163038 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -69.375 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -101.296 Dist. restrs. and SS energy: 2.369 (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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1155.974926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.974926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.253160 (E_RNA) where: Base-Base interactions energy: -824.801 where: short stacking energy: -339.261 Base-Backbone interact. energy: -1.619 local terms energy: -332.833322 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -77.471 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -100.609 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1106.945737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.945737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.089607 (E_RNA) where: Base-Base interactions energy: -789.720 where: short stacking energy: -304.672 Base-Backbone interact. energy: 0.282 local terms energy: -319.651357 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -82.737 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1098.267793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.267793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.852523 (E_RNA) where: Base-Base interactions energy: -804.239 where: short stacking energy: -322.937 Base-Backbone interact. energy: -0.682 local terms energy: -300.931635 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -90.352 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1088.431204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.431204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.467097 (E_RNA) where: Base-Base interactions energy: -796.955 where: short stacking energy: -313.240 Base-Backbone interact. energy: -0.178 local terms energy: -293.334385 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -94.333 Dist. restrs. and SS energy: 2.036 (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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1322.672888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.672888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.315218 (E_RNA) where: Base-Base interactions energy: -936.999 where: short stacking energy: -385.769 Base-Backbone interact. energy: -0.782 local terms energy: -386.534237 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -81.174 flat angles P-C4'-P energy: -57.622 tors. eta vs tors. theta energy: -116.951 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1305.489934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.489934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.257434 (E_RNA) where: Base-Base interactions energy: -917.059 where: short stacking energy: -380.722 Base-Backbone interact. energy: -1.363 local terms energy: -391.835623 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -84.833 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -114.452 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1274.800595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.800595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.888144 (E_RNA) where: Base-Base interactions energy: -911.119 where: short stacking energy: -378.987 Base-Backbone interact. energy: -1.996 local terms energy: -363.772797 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -123.043 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1248.037308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.037308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.161099 (E_RNA) where: Base-Base interactions energy: -898.339 where: short stacking energy: -351.730 Base-Backbone interact. energy: -1.136 local terms energy: -350.686364 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -54.348 tors. eta vs tors. theta energy: -105.372 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1242.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.165286 (E_RNA) where: Base-Base interactions energy: -897.432 where: short stacking energy: -363.504 Base-Backbone interact. energy: -0.310 local terms energy: -348.368945 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -112.237 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1214.401851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.401851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.492390 (E_RNA) where: Base-Base interactions energy: -869.479 where: short stacking energy: -374.640 Base-Backbone interact. energy: 0.451 local terms energy: -347.464077 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -60.090 tors. eta vs tors. theta energy: -109.819 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1158.179510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.179510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.914269 (E_RNA) where: Base-Base interactions energy: -809.885 where: short stacking energy: -319.046 Base-Backbone interact. energy: -1.790 local terms energy: -349.238710 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -99.068 Dist. restrs. and SS energy: 2.735 (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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1110.612909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.612909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.043054 (E_RNA) where: Base-Base interactions energy: -794.967 where: short stacking energy: -308.936 Base-Backbone interact. energy: -2.141 local terms energy: -314.934606 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -92.962 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. 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: -1108.578224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.578224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.514342 (E_RNA) where: Base-Base interactions energy: -813.132 where: short stacking energy: -326.093 Base-Backbone interact. energy: -0.777 local terms energy: -298.604982 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -89.046 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1050.568911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.568911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.699730 (E_RNA) where: Base-Base interactions energy: -771.746 where: short stacking energy: -297.848 Base-Backbone interact. energy: -2.214 local terms energy: -278.740068 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -86.221 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1321.942757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.942757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.481226 (E_RNA) where: Base-Base interactions energy: -926.726 where: short stacking energy: -390.116 Base-Backbone interact. energy: -0.174 local terms energy: -397.581356 where: bonds (distance) C4'-P energy: -73.266 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -119.922 Dist. restrs. and SS energy: 2.538 (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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1297.927600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.927600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.708051 (E_RNA) where: Base-Base interactions energy: -916.603 where: short stacking energy: -385.884 Base-Backbone interact. energy: -1.192 local terms energy: -384.913139 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -76.979 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -119.554 Dist. restrs. and SS energy: 4.780 (S_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: 252 Temperature: 1.000000 Total energy: -1276.911403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.911403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.146612 (E_RNA) where: Base-Base interactions energy: -901.616 where: short stacking energy: -353.330 Base-Backbone interact. energy: 2.289 local terms energy: -378.819830 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -74.539 flat angles C4'-P-C4' energy: -82.890 flat angles P-C4'-P energy: -57.458 tors. eta vs tors. theta energy: -103.612 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1251.735362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.735362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.483758 (E_RNA) where: Base-Base interactions energy: -908.088 where: short stacking energy: -365.072 Base-Backbone interact. energy: -0.156 local terms energy: -345.239778 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -107.306 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1206.257864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.257864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.906678 (E_RNA) where: Base-Base interactions energy: -873.366 where: short stacking energy: -348.595 Base-Backbone interact. energy: -0.529 local terms energy: -335.010789 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -100.118 Dist. restrs. and SS energy: 2.649 (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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1177.481771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.481771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.521460 (E_RNA) where: Base-Base interactions energy: -853.468 where: short stacking energy: -346.087 Base-Backbone interact. energy: -0.266 local terms energy: -326.787406 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -99.950 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1147.507603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.507603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.522490 (E_RNA) where: Base-Base interactions energy: -806.115 where: short stacking energy: -332.442 Base-Backbone interact. energy: -0.246 local terms energy: -344.161596 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -91.888 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1115.033648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.033648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.561358 (E_RNA) where: Base-Base interactions energy: -791.870 where: short stacking energy: -328.162 Base-Backbone interact. energy: -1.242 local terms energy: -323.448887 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -98.420 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1082.387456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.387456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.364655 (E_RNA) where: Base-Base interactions energy: -794.321 where: short stacking energy: -318.552 Base-Backbone interact. energy: -1.080 local terms energy: -292.963157 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -93.401 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. 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: -1035.260628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.260628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.424349 (E_RNA) where: Base-Base interactions energy: -779.867 where: short stacking energy: -298.444 Base-Backbone interact. energy: 3.039 local terms energy: -261.596583 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: 3.164 (S_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: 253 Temperature: 0.900000 Total energy: -1328.068994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.068994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.035161 (E_RNA) where: Base-Base interactions energy: -929.722 where: short stacking energy: -377.378 Base-Backbone interact. energy: -0.071 local terms energy: -399.242691 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -79.398 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -116.083 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1303.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.759201 (E_RNA) where: Base-Base interactions energy: -938.598 where: short stacking energy: -370.782 Base-Backbone interact. energy: -1.425 local terms energy: -365.736381 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -76.216 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -112.082 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1263.389208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.389208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.475908 (E_RNA) where: Base-Base interactions energy: -901.515 where: short stacking energy: -374.602 Base-Backbone interact. energy: 1.868 local terms energy: -367.828702 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -107.750 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1239.260633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.260633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.616390 (E_RNA) where: Base-Base interactions energy: -891.800 where: short stacking energy: -363.819 Base-Backbone interact. energy: -1.249 local terms energy: -347.567467 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -111.014 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1224.568831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.568831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.150618 (E_RNA) where: Base-Base interactions energy: -870.975 where: short stacking energy: -363.588 Base-Backbone interact. energy: -0.382 local terms energy: -354.793506 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -68.659 flat angles C4'-P-C4' energy: -72.045 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -103.910 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1164.395322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.395322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.839887 (E_RNA) where: Base-Base interactions energy: -825.122 where: short stacking energy: -341.295 Base-Backbone interact. energy: -0.117 local terms energy: -341.600849 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -104.584 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1176.394369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.394369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.506188 (E_RNA) where: Base-Base interactions energy: -850.846 where: short stacking energy: -357.211 Base-Backbone interact. energy: -0.737 local terms energy: -326.922490 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -106.360 Dist. restrs. and SS energy: 2.112 (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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1103.719784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.719784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.691412 (E_RNA) where: Base-Base interactions energy: -784.046 where: short stacking energy: -301.291 Base-Backbone interact. energy: -0.582 local terms energy: -322.063659 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -93.378 Dist. restrs. and SS energy: 2.972 (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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1117.626017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.626017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.296169 (E_RNA) where: Base-Base interactions energy: -785.479 where: short stacking energy: -318.292 Base-Backbone interact. energy: 0.595 local terms energy: -335.411830 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -103.495 Dist. restrs. and SS energy: 2.670 (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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1007.022850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.022850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.706729 (E_RNA) where: Base-Base interactions energy: -727.241 where: short stacking energy: -293.370 Base-Backbone interact. energy: -1.362 local terms energy: -280.104331 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1321.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.586331 (E_RNA) where: Base-Base interactions energy: -948.484 where: short stacking energy: -387.811 Base-Backbone interact. energy: -1.952 local terms energy: -374.150031 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -80.972 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -110.709 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1323.665678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.665678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.410754 (E_RNA) where: Base-Base interactions energy: -941.588 where: short stacking energy: -380.457 Base-Backbone interact. energy: -0.904 local terms energy: -382.918949 where: bonds (distance) C4'-P energy: -67.516 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -115.140 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1255.253026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.253026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.693890 (E_RNA) where: Base-Base interactions energy: -901.607 where: short stacking energy: -370.288 Base-Backbone interact. energy: 1.945 local terms energy: -361.031144 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -65.870 tors. eta vs tors. theta energy: -106.900 Dist. restrs. and SS energy: 5.441 (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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1261.945267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.945267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.363516 (E_RNA) where: Base-Base interactions energy: -909.468 where: short stacking energy: -349.526 Base-Backbone interact. energy: 1.329 local terms energy: -355.224629 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1234.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.261039 (E_RNA) where: Base-Base interactions energy: -892.617 where: short stacking energy: -362.792 Base-Backbone interact. energy: 0.148 local terms energy: -343.792129 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -78.901 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -109.638 Dist. restrs. and SS energy: 1.629 (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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1173.453841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.453841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.581794 (E_RNA) where: Base-Base interactions energy: -842.693 where: short stacking energy: -338.649 Base-Backbone interact. energy: -0.620 local terms energy: -332.268689 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -100.483 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1127.425499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.425499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.238436 (E_RNA) where: Base-Base interactions energy: -798.650 where: short stacking energy: -313.553 Base-Backbone interact. energy: -0.324 local terms energy: -330.264373 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -99.897 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1111.480164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.480164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.400760 (E_RNA) where: Base-Base interactions energy: -803.034 where: short stacking energy: -343.314 Base-Backbone interact. energy: -0.653 local terms energy: -308.714063 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -97.099 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1012.639955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.639955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.307646 (E_RNA) where: Base-Base interactions energy: -735.618 where: short stacking energy: -277.547 Base-Backbone interact. energy: -0.558 local terms energy: -280.131754 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -79.678 Dist. restrs. and SS energy: 3.668 (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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1062.361117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.361117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.802777 (E_RNA) where: Base-Base interactions energy: -784.272 where: short stacking energy: -323.105 Base-Backbone interact. energy: -0.608 local terms energy: -280.922206 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -93.324 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1338.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.763938 (E_RNA) where: Base-Base interactions energy: -939.858 where: short stacking energy: -380.997 Base-Backbone interact. energy: -0.521 local terms energy: -399.384283 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -121.542 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1308.310135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.310135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.178926 (E_RNA) where: Base-Base interactions energy: -927.190 where: short stacking energy: -375.600 Base-Backbone interact. energy: -2.328 local terms energy: -380.660570 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -62.876 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1271.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.780413 (E_RNA) where: Base-Base interactions energy: -895.519 where: short stacking energy: -365.794 Base-Backbone interact. energy: -0.423 local terms energy: -380.380272 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -80.183 flat angles P-C4'-P energy: -63.193 tors. eta vs tors. theta energy: -107.510 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1257.562027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.562027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.067600 (E_RNA) where: Base-Base interactions energy: -904.965 where: short stacking energy: -362.740 Base-Backbone interact. energy: -0.199 local terms energy: -353.903888 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -57.372 tors. eta vs tors. theta energy: -104.297 Dist. restrs. and SS energy: 1.506 (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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1238.833782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.833782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.394159 (E_RNA) where: Base-Base interactions energy: -892.993 where: short stacking energy: -365.205 Base-Backbone interact. energy: -2.005 local terms energy: -346.395406 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -110.968 Dist. restrs. and SS energy: 2.560 (S_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: 255 Temperature: 1.150000 Total energy: -1183.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.168833 (E_RNA) where: Base-Base interactions energy: -858.176 where: short stacking energy: -355.722 Base-Backbone interact. energy: -0.804 local terms energy: -326.188094 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -108.269 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1143.367112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.367112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.086779 (E_RNA) where: Base-Base interactions energy: -822.700 where: short stacking energy: -329.825 Base-Backbone interact. energy: -0.674 local terms energy: -324.712426 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -102.091 Dist. restrs. and SS energy: 4.720 (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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1101.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.594136 (E_RNA) where: Base-Base interactions energy: -805.175 where: short stacking energy: -306.941 Base-Backbone interact. energy: 7.157 local terms energy: -306.576618 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1074.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.310105 (E_RNA) where: Base-Base interactions energy: -777.847 where: short stacking energy: -307.771 Base-Backbone interact. energy: -1.278 local terms energy: -298.185188 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -95.763 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1071.407752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.407752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.920005 (E_RNA) where: Base-Base interactions energy: -763.087 where: short stacking energy: -295.074 Base-Backbone interact. energy: -0.688 local terms energy: -311.144871 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -101.038 Dist. restrs. and SS energy: 3.512 (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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1331.248208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.248208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.195600 (E_RNA) where: Base-Base interactions energy: -939.568 where: short stacking energy: -378.159 Base-Backbone interact. energy: -0.807 local terms energy: -392.820386 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -120.187 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1316.256458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.256458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.421528 (E_RNA) where: Base-Base interactions energy: -922.364 where: short stacking energy: -378.401 Base-Backbone interact. energy: -1.112 local terms energy: -393.945892 where: bonds (distance) C4'-P energy: -66.608 bonds (distance) P-C4' energy: -70.813 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -119.147 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1275.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.409527 (E_RNA) where: Base-Base interactions energy: -901.242 where: short stacking energy: -368.636 Base-Backbone interact. energy: -0.491 local terms energy: -377.677091 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -113.031 Dist. restrs. and SS energy: 4.388 (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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1263.291700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.291700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.508745 (E_RNA) where: Base-Base interactions energy: -897.313 where: short stacking energy: -371.782 Base-Backbone interact. energy: -0.217 local terms energy: -367.978421 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -77.926 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -115.877 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1238.113534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.113534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.017226 (E_RNA) where: Base-Base interactions energy: -889.914 where: short stacking energy: -362.250 Base-Backbone interact. energy: 2.794 local terms energy: -352.897115 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -110.438 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1189.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.351081 (E_RNA) where: Base-Base interactions energy: -821.681 where: short stacking energy: -357.555 Base-Backbone interact. energy: -0.194 local terms energy: -368.475518 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -115.531 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1200.577880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.577880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.553834 (E_RNA) where: Base-Base interactions energy: -858.611 where: short stacking energy: -348.482 Base-Backbone interact. energy: -0.185 local terms energy: -345.757936 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -70.413 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -104.218 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1076.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.274471 (E_RNA) where: Base-Base interactions energy: -777.788 where: short stacking energy: -294.245 Base-Backbone interact. energy: -1.208 local terms energy: -300.277610 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -84.644 Dist. restrs. and SS energy: 2.645 (S_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: 256 Temperature: 1.300000 Total energy: -1121.556597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.556597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.072797 (E_RNA) where: Base-Base interactions energy: -821.129 where: short stacking energy: -329.551 Base-Backbone interact. energy: 0.683 local terms energy: -302.626682 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -103.472 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1026.719309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.719309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.830833 (E_RNA) where: Base-Base interactions energy: -744.250 where: short stacking energy: -299.803 Base-Backbone interact. energy: -0.315 local terms energy: -286.265916 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: 4.112 (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: 257 Temperature: 0.900000 Total energy: -1338.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.113756 (E_RNA) where: Base-Base interactions energy: -945.224 where: short stacking energy: -384.915 Base-Backbone interact. energy: -1.837 local terms energy: -393.052708 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -114.182 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1308.065511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.065511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.843471 (E_RNA) where: Base-Base interactions energy: -926.178 where: short stacking energy: -374.602 Base-Backbone interact. energy: -0.391 local terms energy: -383.274534 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -66.543 flat angles C4'-P-C4' energy: -74.436 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -115.305 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1281.988095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.373971 (E_RNA) where: Base-Base interactions energy: -921.290 where: short stacking energy: -371.432 Base-Backbone interact. energy: -0.346 local terms energy: -364.738043 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -109.795 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1264.460277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.460277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.912411 (E_RNA) where: Base-Base interactions energy: -888.537 where: short stacking energy: -375.684 Base-Backbone interact. energy: -1.354 local terms energy: -376.021098 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -74.696 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -121.841 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1251.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.702905 (E_RNA) where: Base-Base interactions energy: -892.722 where: short stacking energy: -356.677 Base-Backbone interact. energy: 0.044 local terms energy: -361.024661 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -109.409 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1239.210745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.210745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.586805 (E_RNA) where: Base-Base interactions energy: -873.528 where: short stacking energy: -368.338 Base-Backbone interact. energy: -0.426 local terms energy: -366.632165 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -75.955 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -110.121 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1179.072648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.072648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.508866 (E_RNA) where: Base-Base interactions energy: -834.108 where: short stacking energy: -352.387 Base-Backbone interact. energy: -1.972 local terms energy: -345.428862 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -114.429 Dist. restrs. and SS energy: 2.436 (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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1154.038172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.038172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.253467 (E_RNA) where: Base-Base interactions energy: -825.679 where: short stacking energy: -347.643 Base-Backbone interact. energy: 1.476 local terms energy: -332.050755 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -102.155 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1072.635057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.635057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.993302 (E_RNA) where: Base-Base interactions energy: -765.247 where: short stacking energy: -312.424 Base-Backbone interact. energy: -2.230 local terms energy: -308.515439 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1058.121362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.121362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.893780 (E_RNA) where: Base-Base interactions energy: -764.631 where: short stacking energy: -312.784 Base-Backbone interact. energy: -0.652 local terms energy: -295.610655 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: 2.772 (S_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: 258 Temperature: 0.900000 Total energy: -1325.898404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.898404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.980273 (E_RNA) where: Base-Base interactions energy: -931.384 where: short stacking energy: -368.799 Base-Backbone interact. energy: -2.072 local terms energy: -394.523425 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -67.360 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -117.715 Dist. restrs. and SS energy: 2.082 (S_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: 258 Temperature: 0.950000 Total energy: -1313.132872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.132872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.500645 (E_RNA) where: Base-Base interactions energy: -923.003 where: short stacking energy: -386.714 Base-Backbone interact. energy: -1.544 local terms energy: -390.953475 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -121.144 Dist. restrs. and SS energy: 2.368 (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: 258 Temperature: 1.000000 Total energy: -1263.944121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.944121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.184268 (E_RNA) where: Base-Base interactions energy: -894.136 where: short stacking energy: -348.565 Base-Backbone interact. energy: -2.215 local terms energy: -368.833307 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -103.527 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1259.169441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.169441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.757857 (E_RNA) where: Base-Base interactions energy: -897.732 where: short stacking energy: -373.908 Base-Backbone interact. energy: 1.019 local terms energy: -367.044320 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -79.460 flat angles P-C4'-P energy: -56.569 tors. eta vs tors. theta energy: -116.029 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1250.999573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.999573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.825287 (E_RNA) where: Base-Base interactions energy: -901.613 where: short stacking energy: -375.266 Base-Backbone interact. energy: 0.380 local terms energy: -351.591852 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -110.826 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1226.547377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.547377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.292898 (E_RNA) where: Base-Base interactions energy: -882.539 where: short stacking energy: -345.663 Base-Backbone interact. energy: 2.772 local terms energy: -348.526096 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -71.547 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -107.501 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1161.584303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.584303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.939508 (E_RNA) where: Base-Base interactions energy: -831.722 where: short stacking energy: -336.622 Base-Backbone interact. energy: 2.515 local terms energy: -333.732556 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1110.233205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.233205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.970355 (E_RNA) where: Base-Base interactions energy: -800.728 where: short stacking energy: -320.791 Base-Backbone interact. energy: -0.442 local terms energy: -311.800369 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -86.637 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1068.176214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.176214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.403998 (E_RNA) where: Base-Base interactions energy: -774.923 where: short stacking energy: -304.312 Base-Backbone interact. energy: 0.805 local terms energy: -296.286412 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -81.244 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1059.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.968393 (E_RNA) where: Base-Base interactions energy: -756.899 where: short stacking energy: -296.495 Base-Backbone interact. energy: 1.590 local terms energy: -306.659545 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -87.323 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1330.806908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.806908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.460457 (E_RNA) where: Base-Base interactions energy: -944.021 where: short stacking energy: -394.061 Base-Backbone interact. energy: -0.067 local terms energy: -389.372550 where: bonds (distance) C4'-P energy: -71.409 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -80.154 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -120.182 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1329.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.892438 (E_RNA) where: Base-Base interactions energy: -939.342 where: short stacking energy: -377.900 Base-Backbone interact. energy: -1.852 local terms energy: -390.698476 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -75.064 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -121.206 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1288.167596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.167596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.449101 (E_RNA) where: Base-Base interactions energy: -922.227 where: short stacking energy: -373.239 Base-Backbone interact. energy: -0.360 local terms energy: -367.862703 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -115.408 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1269.232105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.232105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.617625 (E_RNA) where: Base-Base interactions energy: -907.502 where: short stacking energy: -370.974 Base-Backbone interact. energy: -1.312 local terms energy: -362.803716 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -115.006 Dist. restrs. and SS energy: 2.386 (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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1241.498029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.498029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.689751 (E_RNA) where: Base-Base interactions energy: -896.194 where: short stacking energy: -365.784 Base-Backbone interact. energy: -1.316 local terms energy: -345.179559 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -109.261 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1219.707395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.707395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.894037 (E_RNA) where: Base-Base interactions energy: -870.057 where: short stacking energy: -353.610 Base-Backbone interact. energy: -0.695 local terms energy: -351.142041 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -63.897 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -106.215 Dist. restrs. and SS energy: 2.187 (S_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: 259 Temperature: 1.200000 Total energy: -1173.856684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.856684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.800252 (E_RNA) where: Base-Base interactions energy: -841.710 where: short stacking energy: -336.522 Base-Backbone interact. energy: -1.066 local terms energy: -334.023690 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -102.985 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1094.461235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.461235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.533424 (E_RNA) where: Base-Base interactions energy: -786.012 where: short stacking energy: -311.680 Base-Backbone interact. energy: -0.680 local terms energy: -310.841461 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1084.440990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.440990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.085173 (E_RNA) where: Base-Base interactions energy: -789.350 where: short stacking energy: -314.327 Base-Backbone interact. energy: -2.192 local terms energy: -295.543862 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -92.233 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1062.280707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.280707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.568370 (E_RNA) where: Base-Base interactions energy: -779.330 where: short stacking energy: -320.137 Base-Backbone interact. energy: 0.796 local terms energy: -286.034049 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -87.237 Dist. restrs. and SS energy: 2.288 (S_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: 260 Temperature: 0.900000 Total energy: -1321.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.657778 (E_RNA) where: Base-Base interactions energy: -936.180 where: short stacking energy: -395.413 Base-Backbone interact. energy: -0.418 local terms energy: -387.060006 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -117.028 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1320.083635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.083635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.445804 (E_RNA) where: Base-Base interactions energy: -930.542 where: short stacking energy: -390.524 Base-Backbone interact. energy: 0.422 local terms energy: -392.326561 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -118.871 Dist. restrs. and SS energy: 2.362 (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: 260 Temperature: 1.000000 Total energy: -1290.872187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.872187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.470414 (E_RNA) where: Base-Base interactions energy: -908.488 where: short stacking energy: -368.968 Base-Backbone interact. energy: -0.044 local terms energy: -385.372445 where: bonds (distance) C4'-P energy: -67.161 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -74.699 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -114.265 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1244.697081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.697081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.439679 (E_RNA) where: Base-Base interactions energy: -882.577 where: short stacking energy: -359.332 Base-Backbone interact. energy: -1.802 local terms energy: -364.061199 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -108.329 Dist. restrs. and SS energy: 3.743 (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: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1223.078209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.078209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.851189 (E_RNA) where: Base-Base interactions energy: -878.125 where: short stacking energy: -344.831 Base-Backbone interact. energy: -2.616 local terms energy: -346.110443 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -107.156 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1227.049906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.049906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.480971 (E_RNA) where: Base-Base interactions energy: -876.759 where: short stacking energy: -348.312 Base-Backbone interact. energy: 0.411 local terms energy: -352.133014 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -75.915 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -110.481 Dist. restrs. and SS energy: 1.431 (S_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: 260 Temperature: 1.200000 Total energy: -1160.348627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.348627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.055728 (E_RNA) where: Base-Base interactions energy: -817.310 where: short stacking energy: -330.702 Base-Backbone interact. energy: -1.685 local terms energy: -346.061228 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: 4.707 (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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1082.836571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.836571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.363806 (E_RNA) where: Base-Base interactions energy: -783.102 where: short stacking energy: -307.369 Base-Backbone interact. energy: 0.200 local terms energy: -302.461047 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: 2.527 (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: 260 Temperature: 1.300000 Total energy: -1093.869244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.869244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.273069 (E_RNA) where: Base-Base interactions energy: -783.603 where: short stacking energy: -317.230 Base-Backbone interact. energy: -0.521 local terms energy: -311.148981 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -103.881 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1047.225812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.225812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.564273 (E_RNA) where: Base-Base interactions energy: -749.997 where: short stacking energy: -307.589 Base-Backbone interact. energy: -1.181 local terms energy: -300.386972 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -86.841 Dist. restrs. and SS energy: 4.338 (S_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: 261 Temperature: 0.900000 Total energy: -1316.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.171528 (E_RNA) where: Base-Base interactions energy: -922.653 where: short stacking energy: -388.885 Base-Backbone interact. energy: -0.536 local terms energy: -393.982985 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -77.665 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -119.540 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1299.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.311540 (E_RNA) where: Base-Base interactions energy: -948.848 where: short stacking energy: -390.150 Base-Backbone interact. energy: 0.581 local terms energy: -353.044807 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -113.586 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1341.230854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.230854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.064541 (E_RNA) where: Base-Base interactions energy: -963.285 where: short stacking energy: -396.433 Base-Backbone interact. energy: -0.250 local terms energy: -379.529268 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -119.999 Dist. restrs. and SS energy: 1.834 (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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1248.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.249193 (E_RNA) where: Base-Base interactions energy: -890.105 where: short stacking energy: -367.779 Base-Backbone interact. energy: -0.844 local terms energy: -363.300811 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -114.262 Dist. restrs. and SS energy: 5.669 (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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1250.153692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.153692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.179233 (E_RNA) where: Base-Base interactions energy: -898.392 where: short stacking energy: -365.834 Base-Backbone interact. energy: -0.412 local terms energy: -354.375272 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -101.344 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1217.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.030026 (E_RNA) where: Base-Base interactions energy: -895.839 where: short stacking energy: -367.231 Base-Backbone interact. energy: -0.223 local terms energy: -322.967983 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -109.419 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1161.447530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.447530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.792529 (E_RNA) where: Base-Base interactions energy: -842.806 where: short stacking energy: -337.336 Base-Backbone interact. energy: 3.046 local terms energy: -324.032476 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -108.795 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1111.070474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.070474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.257485 (E_RNA) where: Base-Base interactions energy: -794.116 where: short stacking energy: -318.731 Base-Backbone interact. energy: -1.181 local terms energy: -316.960863 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -92.243 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1059.183237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.183237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.590581 (E_RNA) where: Base-Base interactions energy: -767.349 where: short stacking energy: -304.128 Base-Backbone interact. energy: 2.185 local terms energy: -296.427393 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 2.407 (S_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: 261 Temperature: 1.350000 Total energy: -1095.723576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.723576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.077101 (E_RNA) where: Base-Base interactions energy: -795.367 where: short stacking energy: -311.541 Base-Backbone interact. energy: -1.015 local terms energy: -301.694825 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 2.354 (S_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: 262 Temperature: 0.900000 Total energy: -1320.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.829416 (E_RNA) where: Base-Base interactions energy: -934.641 where: short stacking energy: -374.998 Base-Backbone interact. energy: 0.959 local terms energy: -388.147853 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -116.960 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1320.951886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.951886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.370460 (E_RNA) where: Base-Base interactions energy: -940.247 where: short stacking energy: -377.945 Base-Backbone interact. energy: -2.694 local terms energy: -379.428750 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -115.651 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1290.333721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.333721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.405843 (E_RNA) where: Base-Base interactions energy: -926.613 where: short stacking energy: -376.098 Base-Backbone interact. energy: 4.734 local terms energy: -369.527099 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -107.887 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1258.717937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.717937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.663995 (E_RNA) where: Base-Base interactions energy: -895.881 where: short stacking energy: -362.605 Base-Backbone interact. energy: -0.893 local terms energy: -365.889944 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -112.527 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1242.525976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.525976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.670786 (E_RNA) where: Base-Base interactions energy: -890.433 where: short stacking energy: -351.988 Base-Backbone interact. energy: -0.522 local terms energy: -353.715939 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -108.520 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1212.382919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.382919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.984130 (E_RNA) where: Base-Base interactions energy: -870.079 where: short stacking energy: -350.043 Base-Backbone interact. energy: -0.369 local terms energy: -344.536313 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -76.371 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 2.601 (S_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: 262 Temperature: 1.200000 Total energy: -1161.332175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.332175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.163627 (E_RNA) where: Base-Base interactions energy: -807.729 where: short stacking energy: -323.782 Base-Backbone interact. energy: -0.587 local terms energy: -354.846824 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -102.876 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1099.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.593086 (E_RNA) where: Base-Base interactions energy: -778.831 where: short stacking energy: -311.635 Base-Backbone interact. energy: -0.770 local terms energy: -321.992234 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -100.816 Dist. restrs. and SS energy: 1.641 (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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1056.809626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.809626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.005377 (E_RNA) where: Base-Base interactions energy: -769.094 where: short stacking energy: -310.590 Base-Backbone interact. energy: 0.918 local terms energy: -291.828585 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -87.809 Dist. restrs. and SS energy: 3.196 (S_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: 262 Temperature: 1.350000 Total energy: -1081.204886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.204886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.704845 (E_RNA) where: Base-Base interactions energy: -766.703 where: short stacking energy: -313.290 Base-Backbone interact. energy: -0.960 local terms energy: -315.042553 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -89.897 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1319.911006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.911006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.232074 (E_RNA) where: Base-Base interactions energy: -936.443 where: short stacking energy: -381.861 Base-Backbone interact. energy: -0.473 local terms energy: -384.342711 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -82.625 flat angles P-C4'-P energy: -56.582 tors. eta vs tors. theta energy: -114.730 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1324.753462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.753462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.908091 (E_RNA) where: Base-Base interactions energy: -956.311 where: short stacking energy: -388.359 Base-Backbone interact. energy: -0.120 local terms energy: -370.476617 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -61.107 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1293.524130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.524130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.781402 (E_RNA) where: Base-Base interactions energy: -918.342 where: short stacking energy: -373.475 Base-Backbone interact. energy: -0.691 local terms energy: -375.748599 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -114.319 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1264.097454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.097454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.866668 (E_RNA) where: Base-Base interactions energy: -898.223 where: short stacking energy: -363.514 Base-Backbone interact. energy: -0.410 local terms energy: -367.232784 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -112.251 Dist. restrs. and SS energy: 1.769 (S_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: 263 Temperature: 1.100000 Total energy: -1258.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.410226 (E_RNA) where: Base-Base interactions energy: -898.228 where: short stacking energy: -372.875 Base-Backbone interact. energy: -0.684 local terms energy: -363.498876 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -114.666 Dist. restrs. and SS energy: 3.874 (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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1181.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.897392 (E_RNA) where: Base-Base interactions energy: -840.420 where: short stacking energy: -353.740 Base-Backbone interact. energy: -0.684 local terms energy: -343.793264 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -104.007 Dist. restrs. and SS energy: 3.257 (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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1211.378766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.378766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.641096 (E_RNA) where: Base-Base interactions energy: -879.678 where: short stacking energy: -350.376 Base-Backbone interact. energy: -0.227 local terms energy: -333.736386 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -102.753 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1118.039856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.039856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.886410 (E_RNA) where: Base-Base interactions energy: -803.722 where: short stacking energy: -317.478 Base-Backbone interact. energy: -0.769 local terms energy: -315.395644 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1043.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.594551 (E_RNA) where: Base-Base interactions energy: -763.479 where: short stacking energy: -298.118 Base-Backbone interact. energy: 1.007 local terms energy: -283.122314 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -69.225 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: 2.586 (S_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: 263 Temperature: 1.350000 Total energy: -1090.785203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.785203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.087561 (E_RNA) where: Base-Base interactions energy: -760.909 where: short stacking energy: -303.826 Base-Backbone interact. energy: -1.471 local terms energy: -330.707579 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -94.973 Dist. restrs. and SS energy: 2.302 (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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1361.347874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.347874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.748207 (E_RNA) where: Base-Base interactions energy: -975.792 where: short stacking energy: -403.921 Base-Backbone interact. energy: -0.310 local terms energy: -386.646188 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -83.113 flat angles P-C4'-P energy: -57.370 tors. eta vs tors. theta energy: -116.643 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1314.564351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.564351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.646447 (E_RNA) where: Base-Base interactions energy: -920.421 where: short stacking energy: -389.940 Base-Backbone interact. energy: -1.975 local terms energy: -394.250369 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -76.113 flat angles P-C4'-P energy: -58.506 tors. eta vs tors. theta energy: -119.855 Dist. restrs. and SS energy: 2.082 (S_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: 264 Temperature: 1.000000 Total energy: -1277.561411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.561411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.215183 (E_RNA) where: Base-Base interactions energy: -903.899 where: short stacking energy: -369.455 Base-Backbone interact. energy: -0.277 local terms energy: -375.038853 where: bonds (distance) C4'-P energy: -70.641 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -111.038 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1264.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.285581 (E_RNA) where: Base-Base interactions energy: -906.401 where: short stacking energy: -374.907 Base-Backbone interact. energy: -1.771 local terms energy: -358.114138 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -76.224 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -113.242 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1204.092673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.364068 (E_RNA) where: Base-Base interactions energy: -857.944 where: short stacking energy: -360.898 Base-Backbone interact. energy: -0.078 local terms energy: -348.342170 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -109.106 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1232.157201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.157201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.383210 (E_RNA) where: Base-Base interactions energy: -878.717 where: short stacking energy: -354.903 Base-Backbone interact. energy: -0.539 local terms energy: -357.126939 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -106.660 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1184.959653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.959653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.764021 (E_RNA) where: Base-Base interactions energy: -860.850 where: short stacking energy: -343.375 Base-Backbone interact. energy: 0.319 local terms energy: -327.232645 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -68.058 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -102.460 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1104.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.070050 (E_RNA) where: Base-Base interactions energy: -782.203 where: short stacking energy: -300.930 Base-Backbone interact. energy: -0.945 local terms energy: -322.921902 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -72.112 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -90.534 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1047.760899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.760899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.526360 (E_RNA) where: Base-Base interactions energy: -758.023 where: short stacking energy: -301.252 Base-Backbone interact. energy: 9.945 local terms energy: -303.447703 where: bonds (distance) C4'-P energy: -59.700 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 3.765 (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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1085.830467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.830467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.902378 (E_RNA) where: Base-Base interactions energy: -774.945 where: short stacking energy: -304.472 Base-Backbone interact. energy: 0.381 local terms energy: -312.338876 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -96.919 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1350.848445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.848445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.869935 (E_RNA) where: Base-Base interactions energy: -962.667 where: short stacking energy: -396.272 Base-Backbone interact. energy: -1.535 local terms energy: -388.667751 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -123.855 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: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1319.768391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.768391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.566811 (E_RNA) where: Base-Base interactions energy: -941.203 where: short stacking energy: -398.674 Base-Backbone interact. energy: 0.949 local terms energy: -381.312618 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -118.787 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1295.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.007202 (E_RNA) where: Base-Base interactions energy: -923.337 where: short stacking energy: -366.685 Base-Backbone interact. energy: 1.281 local terms energy: -375.951051 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -112.069 Dist. restrs. and SS energy: 2.441 (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: 265 Temperature: 1.050000 Total energy: -1237.294142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.294142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.123907 (E_RNA) where: Base-Base interactions energy: -875.046 where: short stacking energy: -355.275 Base-Backbone interact. energy: -0.518 local terms energy: -363.559630 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -112.464 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: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1248.672715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.672715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.710247 (E_RNA) where: Base-Base interactions energy: -916.355 where: short stacking energy: -368.415 Base-Backbone interact. energy: -1.576 local terms energy: -332.778599 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -108.573 Dist. restrs. and SS energy: 2.038 (S_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: 265 Temperature: 1.150000 Total energy: -1235.265029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.265029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.004478 (E_RNA) where: Base-Base interactions energy: -886.200 where: short stacking energy: -343.910 Base-Backbone interact. energy: -0.899 local terms energy: -353.212723 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -105.109 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1203.630212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.630212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.069277 (E_RNA) where: Base-Base interactions energy: -876.704 where: short stacking energy: -336.917 Base-Backbone interact. energy: -1.424 local terms energy: -327.090240 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -111.063 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1072.357081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.357081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.844447 (E_RNA) where: Base-Base interactions energy: -778.010 where: short stacking energy: -307.699 Base-Backbone interact. energy: -2.206 local terms energy: -294.627962 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -85.502 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1081.537068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.686224 (E_RNA) where: Base-Base interactions energy: -779.256 where: short stacking energy: -320.033 Base-Backbone interact. energy: 0.321 local terms energy: -304.750832 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1073.205143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.205143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.467766 (E_RNA) where: Base-Base interactions energy: -762.266 where: short stacking energy: -290.834 Base-Backbone interact. energy: -0.641 local terms energy: -312.560894 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -86.909 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1329.098839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.098839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.709091 (E_RNA) where: Base-Base interactions energy: -936.032 where: short stacking energy: -392.967 Base-Backbone interact. energy: -0.004 local terms energy: -394.673032 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -84.918 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -112.699 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1332.228892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.349074 (E_RNA) where: Base-Base interactions energy: -945.149 where: short stacking energy: -374.865 Base-Backbone interact. energy: -0.117 local terms energy: -389.082583 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -62.428 tors. eta vs tors. theta energy: -114.052 Dist. restrs. and SS energy: 2.120 (S_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: 266 Temperature: 1.000000 Total energy: -1306.414364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.414364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.963307 (E_RNA) where: Base-Base interactions energy: -933.648 where: short stacking energy: -384.435 Base-Backbone interact. energy: -0.356 local terms energy: -373.958981 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -120.261 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1250.175792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.175792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.659209 (E_RNA) where: Base-Base interactions energy: -886.041 where: short stacking energy: -366.343 Base-Backbone interact. energy: -0.675 local terms energy: -365.943518 where: bonds (distance) C4'-P energy: -67.133 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -107.413 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1235.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.377236 (E_RNA) where: Base-Base interactions energy: -870.399 where: short stacking energy: -346.510 Base-Backbone interact. energy: -0.924 local terms energy: -367.053827 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -101.868 Dist. restrs. and SS energy: 2.515 (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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1239.601439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.601439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.186629 (E_RNA) where: Base-Base interactions energy: -897.506 where: short stacking energy: -366.940 Base-Backbone interact. energy: -0.347 local terms energy: -344.334145 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -68.427 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -108.582 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1187.602522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.602522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.572724 (E_RNA) where: Base-Base interactions energy: -844.824 where: short stacking energy: -339.262 Base-Backbone interact. energy: -0.639 local terms energy: -344.110039 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -108.277 Dist. restrs. and SS energy: 1.970 (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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1092.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.530217 (E_RNA) where: Base-Base interactions energy: -796.846 where: short stacking energy: -317.843 Base-Backbone interact. energy: -1.003 local terms energy: -296.681388 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -87.157 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: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1098.749017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.749017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.890070 (E_RNA) where: Base-Base interactions energy: -781.158 where: short stacking energy: -309.677 Base-Backbone interact. energy: -1.160 local terms energy: -324.571590 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -96.137 Dist. restrs. and SS energy: 8.141 (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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1057.869432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.869432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.513296 (E_RNA) where: Base-Base interactions energy: -761.547 where: short stacking energy: -304.600 Base-Backbone interact. energy: -0.364 local terms energy: -299.602363 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -96.694 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1319.810995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.810995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.808553 (E_RNA) where: Base-Base interactions energy: -929.462 where: short stacking energy: -373.584 Base-Backbone interact. energy: -0.891 local terms energy: -391.455281 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -116.390 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1323.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.428577 (E_RNA) where: Base-Base interactions energy: -934.184 where: short stacking energy: -389.581 Base-Backbone interact. energy: -1.727 local terms energy: -390.517031 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -115.672 Dist. restrs. and SS energy: 2.441 (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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1298.147956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.147956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.599200 (E_RNA) where: Base-Base interactions energy: -910.817 where: short stacking energy: -350.411 Base-Backbone interact. energy: -0.941 local terms energy: -388.841007 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -57.698 tors. eta vs tors. theta energy: -114.634 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1264.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.459304 (E_RNA) where: Base-Base interactions energy: -908.067 where: short stacking energy: -377.613 Base-Backbone interact. energy: -0.489 local terms energy: -358.903352 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -64.661 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -55.325 tors. eta vs tors. theta energy: -113.907 Dist. restrs. and SS energy: 3.128 (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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1216.823104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.823104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.803086 (E_RNA) where: Base-Base interactions energy: -885.911 where: short stacking energy: -362.286 Base-Backbone interact. energy: 2.172 local terms energy: -334.064402 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -103.521 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1215.820618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.820618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.345614 (E_RNA) where: Base-Base interactions energy: -868.396 where: short stacking energy: -346.223 Base-Backbone interact. energy: -0.366 local terms energy: -348.583705 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -67.170 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -107.170 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: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1221.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.264132 (E_RNA) where: Base-Base interactions energy: -888.982 where: short stacking energy: -351.460 Base-Backbone interact. energy: 0.481 local terms energy: -335.763348 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -99.729 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1124.637335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.637335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.470887 (E_RNA) where: Base-Base interactions energy: -815.427 where: short stacking energy: -338.327 Base-Backbone interact. energy: -1.590 local terms energy: -309.453986 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -92.832 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1065.377032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.377032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.368988 (E_RNA) where: Base-Base interactions energy: -774.835 where: short stacking energy: -324.931 Base-Backbone interact. energy: -1.927 local terms energy: -292.607205 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -93.597 Dist. restrs. and SS energy: 3.992 (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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1085.315705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.315705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.631144 (E_RNA) where: Base-Base interactions energy: -786.275 where: short stacking energy: -309.328 Base-Backbone interact. energy: -0.491 local terms energy: -301.865274 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -94.087 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1322.870552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.410885 (E_RNA) where: Base-Base interactions energy: -931.044 where: short stacking energy: -381.846 Base-Backbone interact. energy: -0.912 local terms energy: -392.455101 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -118.212 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1317.375198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.375198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.718099 (E_RNA) where: Base-Base interactions energy: -950.776 where: short stacking energy: -389.916 Base-Backbone interact. energy: -1.655 local terms energy: -367.287592 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -122.669 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1314.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.455183 (E_RNA) where: Base-Base interactions energy: -948.881 where: short stacking energy: -389.890 Base-Backbone interact. energy: -0.661 local terms energy: -365.912599 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -117.648 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1253.655225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.655225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.848706 (E_RNA) where: Base-Base interactions energy: -892.710 where: short stacking energy: -365.240 Base-Backbone interact. energy: -1.530 local terms energy: -361.608445 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -68.273 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -108.327 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1229.338287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.338287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.011307 (E_RNA) where: Base-Base interactions energy: -872.133 where: short stacking energy: -371.877 Base-Backbone interact. energy: -0.289 local terms energy: -358.745887 where: bonds (distance) C4'-P energy: -67.495 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -112.603 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1214.316206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.621617 (E_RNA) where: Base-Base interactions energy: -863.906 where: short stacking energy: -348.159 Base-Backbone interact. energy: -0.225 local terms energy: -352.049353 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -105.487 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1153.140109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.140109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.723888 (E_RNA) where: Base-Base interactions energy: -832.357 where: short stacking energy: -343.909 Base-Backbone interact. energy: -0.126 local terms energy: -322.240688 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -99.580 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1174.157597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.157597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.003784 (E_RNA) where: Base-Base interactions energy: -833.592 where: short stacking energy: -333.929 Base-Backbone interact. energy: -0.775 local terms energy: -342.636965 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -115.394 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1128.773187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.773187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.147117 (E_RNA) where: Base-Base interactions energy: -799.226 where: short stacking energy: -313.958 Base-Backbone interact. energy: 0.345 local terms energy: -332.267085 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -98.824 Dist. restrs. and SS energy: 2.374 (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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1005.181824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.181824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.465549 (E_RNA) where: Base-Base interactions energy: -740.438 where: short stacking energy: -301.962 Base-Backbone interact. energy: 0.668 local terms energy: -274.695663 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -88.897 Dist. restrs. and SS energy: 9.284 (S_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: 269 Temperature: 0.900000 Total energy: -1345.561028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.370781 (E_RNA) where: Base-Base interactions energy: -946.576 where: short stacking energy: -388.068 Base-Backbone interact. energy: -1.319 local terms energy: -399.475735 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -71.320 flat angles C4'-P-C4' energy: -84.026 flat angles P-C4'-P energy: -56.155 tors. eta vs tors. theta energy: -117.899 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1315.672541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.672541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.471809 (E_RNA) where: Base-Base interactions energy: -934.103 where: short stacking energy: -393.281 Base-Backbone interact. energy: -0.666 local terms energy: -382.702094 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -116.754 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1304.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.313222 (E_RNA) where: Base-Base interactions energy: -917.845 where: short stacking energy: -376.329 Base-Backbone interact. energy: 1.387 local terms energy: -390.854955 where: bonds (distance) C4'-P energy: -71.193 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -80.559 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -118.403 Dist. restrs. and SS energy: 2.358 (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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1249.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.131738 (E_RNA) where: Base-Base interactions energy: -902.203 where: short stacking energy: -370.091 Base-Backbone interact. energy: -1.248 local terms energy: -348.681270 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -73.635 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -114.292 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. 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: -1236.119152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.119152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.160106 (E_RNA) where: Base-Base interactions energy: -889.815 where: short stacking energy: -375.785 Base-Backbone interact. energy: -0.035 local terms energy: -348.311039 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -111.485 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1216.898942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.898942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.617300 (E_RNA) where: Base-Base interactions energy: -877.391 where: short stacking energy: -349.281 Base-Backbone interact. energy: -0.265 local terms energy: -342.923980 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -110.616 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1179.265529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.265529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.729402 (E_RNA) where: Base-Base interactions energy: -835.535 where: short stacking energy: -323.816 Base-Backbone interact. energy: -1.736 local terms energy: -343.458969 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -104.394 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1175.264114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.264114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.909639 (E_RNA) where: Base-Base interactions energy: -847.853 where: short stacking energy: -333.532 Base-Backbone interact. energy: -0.490 local terms energy: -328.567106 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -73.027 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -97.262 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1127.545319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.545319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.501760 (E_RNA) where: Base-Base interactions energy: -813.196 where: short stacking energy: -334.008 Base-Backbone interact. energy: 1.973 local terms energy: -319.278878 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1010.207537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.207537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.271983 (E_RNA) where: Base-Base interactions energy: -743.855 where: short stacking energy: -288.045 Base-Backbone interact. energy: 7.906 local terms energy: -276.322837 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 2.064 (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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1358.050923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.050923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.322412 (E_RNA) where: Base-Base interactions energy: -965.916 where: short stacking energy: -400.033 Base-Backbone interact. energy: 0.570 local terms energy: -393.976774 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -83.668 flat angles P-C4'-P energy: -64.181 tors. eta vs tors. theta energy: -123.501 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1316.489335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.489335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.232275 (E_RNA) where: Base-Base interactions energy: -929.291 where: short stacking energy: -387.870 Base-Backbone interact. energy: -0.051 local terms energy: -388.890571 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -64.178 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -119.637 Dist. restrs. and SS energy: 1.743 (S_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: 270 Temperature: 1.000000 Total energy: -1282.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.139146 (E_RNA) where: Base-Base interactions energy: -897.483 where: short stacking energy: -364.332 Base-Backbone interact. energy: -0.425 local terms energy: -387.230696 where: bonds (distance) C4'-P energy: -68.792 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -54.548 tors. eta vs tors. theta energy: -115.824 Dist. restrs. and SS energy: 2.660 (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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1255.962411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.962411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.741527 (E_RNA) where: Base-Base interactions energy: -873.879 where: short stacking energy: -357.667 Base-Backbone interact. energy: -1.926 local terms energy: -382.936932 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -70.082 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -113.927 Dist. restrs. and SS energy: 2.779 (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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1231.365765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.365765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.261492 (E_RNA) where: Base-Base interactions energy: -883.152 where: short stacking energy: -355.567 Base-Backbone interact. energy: -0.385 local terms energy: -349.724947 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -105.223 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1225.982228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.982228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.280403 (E_RNA) where: Base-Base interactions energy: -903.940 where: short stacking energy: -368.801 Base-Backbone interact. energy: -0.303 local terms energy: -323.036837 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -57.023 tors. eta vs tors. theta energy: -111.239 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1175.603414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.603414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.539625 (E_RNA) where: Base-Base interactions energy: -839.857 where: short stacking energy: -324.047 Base-Backbone interact. energy: -0.440 local terms energy: -338.242854 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1169.936210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.881808 (E_RNA) where: Base-Base interactions energy: -846.466 where: short stacking energy: -337.885 Base-Backbone interact. energy: -0.772 local terms energy: -325.644225 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -102.077 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1127.602394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.602394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.501338 (E_RNA) where: Base-Base interactions energy: -817.222 where: short stacking energy: -332.187 Base-Backbone interact. energy: 0.292 local terms energy: -312.571637 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -99.721 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -987.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.233854 (E_RNA) where: Base-Base interactions energy: -704.127 where: short stacking energy: -259.129 Base-Backbone interact. energy: 0.979 local terms energy: -287.086419 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1335.601804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.601804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.971063 (E_RNA) where: Base-Base interactions energy: -949.378 where: short stacking energy: -377.930 Base-Backbone interact. energy: -1.722 local terms energy: -385.871437 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -119.511 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: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1314.694236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.694236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.479733 (E_RNA) where: Base-Base interactions energy: -947.952 where: short stacking energy: -392.304 Base-Backbone interact. energy: -1.553 local terms energy: -366.975300 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -119.165 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1299.609980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.720426 (E_RNA) where: Base-Base interactions energy: -928.794 where: short stacking energy: -366.048 Base-Backbone interact. energy: -1.202 local terms energy: -371.725177 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -115.406 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1281.978911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.978911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.873808 (E_RNA) where: Base-Base interactions energy: -911.902 where: short stacking energy: -383.570 Base-Backbone interact. energy: -1.237 local terms energy: -370.734936 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -118.584 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1224.440238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.440238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.250376 (E_RNA) where: Base-Base interactions energy: -869.632 where: short stacking energy: -360.319 Base-Backbone interact. energy: 1.917 local terms energy: -358.535387 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -79.302 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1217.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.825192 (E_RNA) where: Base-Base interactions energy: -872.191 where: short stacking energy: -369.632 Base-Backbone interact. energy: -0.909 local terms energy: -346.724984 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -77.648 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -108.940 Dist. restrs. and SS energy: 2.267 (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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1204.833211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.833211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.910815 (E_RNA) where: Base-Base interactions energy: -859.034 where: short stacking energy: -346.791 Base-Backbone interact. energy: -0.876 local terms energy: -348.001348 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -110.281 Dist. restrs. and SS energy: 3.078 (S_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: 271 Temperature: 1.250000 Total energy: -1138.201122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.201122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.538941 (E_RNA) where: Base-Base interactions energy: -808.171 where: short stacking energy: -323.477 Base-Backbone interact. energy: 0.820 local terms energy: -333.188684 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -65.181 flat angles C4'-P-C4' energy: -66.963 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -101.253 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1116.390715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.390715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.402061 (E_RNA) where: Base-Base interactions energy: -831.405 where: short stacking energy: -339.496 Base-Backbone interact. energy: -0.531 local terms energy: -286.466505 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -94.765 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1011.724193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.724193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.642394 (E_RNA) where: Base-Base interactions energy: -729.237 where: short stacking energy: -287.147 Base-Backbone interact. energy: -1.617 local terms energy: -283.788614 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1345.595957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.595957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.010051 (E_RNA) where: Base-Base interactions energy: -960.085 where: short stacking energy: -404.827 Base-Backbone interact. energy: -1.886 local terms energy: -386.038926 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -62.643 tors. eta vs tors. theta energy: -123.089 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1306.909074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.909074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.370321 (E_RNA) where: Base-Base interactions energy: -942.545 where: short stacking energy: -385.016 Base-Backbone interact. energy: -0.288 local terms energy: -365.537034 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -113.838 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: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1279.142407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.142407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.930374 (E_RNA) where: Base-Base interactions energy: -907.121 where: short stacking energy: -373.288 Base-Backbone interact. energy: -1.794 local terms energy: -372.015713 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -118.970 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1274.991573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.991573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.417708 (E_RNA) where: Base-Base interactions energy: -922.992 where: short stacking energy: -384.376 Base-Backbone interact. energy: -2.037 local terms energy: -351.389081 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -112.412 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1227.687732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.687732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.677092 (E_RNA) where: Base-Base interactions energy: -878.638 where: short stacking energy: -366.802 Base-Backbone interact. energy: -1.078 local terms energy: -349.961173 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -56.287 tors. eta vs tors. theta energy: -104.735 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1188.042570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.042570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.492216 (E_RNA) where: Base-Base interactions energy: -851.422 where: short stacking energy: -347.457 Base-Backbone interact. energy: -0.329 local terms energy: -339.741183 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -74.258 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -109.772 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1198.134655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.134655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.674135 (E_RNA) where: Base-Base interactions energy: -857.751 where: short stacking energy: -344.872 Base-Backbone interact. energy: 1.496 local terms energy: -344.419053 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -72.090 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1102.753546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.753546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.664091 (E_RNA) where: Base-Base interactions energy: -793.183 where: short stacking energy: -317.026 Base-Backbone interact. energy: -0.525 local terms energy: -311.956018 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -94.474 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1131.215412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.680513 (E_RNA) where: Base-Base interactions energy: -821.984 where: short stacking energy: -326.833 Base-Backbone interact. energy: 1.690 local terms energy: -313.387162 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -100.074 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1008.923408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.923408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.588161 (E_RNA) where: Base-Base interactions energy: -726.589 where: short stacking energy: -281.780 Base-Backbone interact. energy: -0.984 local terms energy: -287.014939 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1348.908632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.908632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.518147 (E_RNA) where: Base-Base interactions energy: -951.942 where: short stacking energy: -402.089 Base-Backbone interact. energy: -1.442 local terms energy: -397.133377 where: bonds (distance) C4'-P energy: -65.274 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -82.799 flat angles P-C4'-P energy: -56.271 tors. eta vs tors. theta energy: -126.240 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1306.947429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.947429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.475666 (E_RNA) where: Base-Base interactions energy: -939.143 where: short stacking energy: -391.532 Base-Backbone interact. energy: 1.043 local terms energy: -369.375304 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -114.896 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1291.228695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.228695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.440693 (E_RNA) where: Base-Base interactions energy: -923.395 where: short stacking energy: -372.126 Base-Backbone interact. energy: -0.337 local terms energy: -369.708925 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -113.162 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1293.891936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.891936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.502251 (E_RNA) where: Base-Base interactions energy: -927.866 where: short stacking energy: -376.056 Base-Backbone interact. energy: -1.214 local terms energy: -366.422424 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -115.580 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1252.426379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.426379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.150545 (E_RNA) where: Base-Base interactions energy: -893.649 where: short stacking energy: -359.933 Base-Backbone interact. energy: 1.153 local terms energy: -362.654537 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -78.792 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -105.613 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1203.061321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.061321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.697277 (E_RNA) where: Base-Base interactions energy: -849.515 where: short stacking energy: -350.004 Base-Backbone interact. energy: -0.514 local terms energy: -354.668747 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -77.099 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -110.524 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1182.966504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.966504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.279043 (E_RNA) where: Base-Base interactions energy: -843.350 where: short stacking energy: -322.439 Base-Backbone interact. energy: -1.456 local terms energy: -339.473633 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -102.400 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1147.663611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.548360 (E_RNA) where: Base-Base interactions energy: -818.462 where: short stacking energy: -324.102 Base-Backbone interact. energy: -2.072 local terms energy: -329.014686 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -110.257 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1101.280861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.280861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.801114 (E_RNA) where: Base-Base interactions energy: -796.308 where: short stacking energy: -320.463 Base-Backbone interact. energy: -1.756 local terms energy: -306.736689 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -102.576 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1019.607285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.607285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.267397 (E_RNA) where: Base-Base interactions energy: -752.686 where: short stacking energy: -310.043 Base-Backbone interact. energy: 1.078 local terms energy: -270.659508 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -88.925 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1333.416565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.416565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.645205 (E_RNA) where: Base-Base interactions energy: -942.301 where: short stacking energy: -388.041 Base-Backbone interact. energy: -0.464 local terms energy: -392.880807 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -60.340 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 2.229 (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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1295.908069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.908069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.471620 (E_RNA) where: Base-Base interactions energy: -927.671 where: short stacking energy: -394.595 Base-Backbone interact. energy: -0.753 local terms energy: -370.047164 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -53.751 tors. eta vs tors. theta energy: -115.390 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1280.229857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.229857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.493395 (E_RNA) where: Base-Base interactions energy: -917.646 where: short stacking energy: -384.543 Base-Backbone interact. energy: -0.200 local terms energy: -363.647162 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -77.406 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -110.117 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1263.563813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.563813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.977992 (E_RNA) where: Base-Base interactions energy: -917.385 where: short stacking energy: -377.986 Base-Backbone interact. energy: 0.268 local terms energy: -348.860523 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -109.990 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1255.846803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.039577 (E_RNA) where: Base-Base interactions energy: -889.721 where: short stacking energy: -355.364 Base-Backbone interact. energy: -0.397 local terms energy: -367.921924 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -116.211 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1214.850653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.850653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.599465 (E_RNA) where: Base-Base interactions energy: -882.084 where: short stacking energy: -369.718 Base-Backbone interact. energy: -0.967 local terms energy: -334.548930 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -107.949 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1181.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.227037 (E_RNA) where: Base-Base interactions energy: -843.519 where: short stacking energy: -334.493 Base-Backbone interact. energy: -0.522 local terms energy: -341.186333 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -74.733 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -103.218 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1141.710514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.710514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.755599 (E_RNA) where: Base-Base interactions energy: -838.733 where: short stacking energy: -339.594 Base-Backbone interact. energy: -0.618 local terms energy: -304.404003 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -97.838 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1099.632672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.632672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.395887 (E_RNA) where: Base-Base interactions energy: -795.362 where: short stacking energy: -324.285 Base-Backbone interact. energy: 0.839 local terms energy: -307.872264 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -105.336 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -996.932351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.932351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.155871 (E_RNA) where: Base-Base interactions energy: -717.284 where: short stacking energy: -300.399 Base-Backbone interact. energy: 3.541 local terms energy: -289.413205 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: 6.224 (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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1356.214564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.214564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.686543 (E_RNA) where: Base-Base interactions energy: -951.184 where: short stacking energy: -398.089 Base-Backbone interact. energy: 0.066 local terms energy: -406.567745 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -75.431 flat angles C4'-P-C4' energy: -81.887 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -119.653 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1319.531251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.531251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.544519 (E_RNA) where: Base-Base interactions energy: -946.601 where: short stacking energy: -382.670 Base-Backbone interact. energy: -1.511 local terms energy: -372.432149 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -114.531 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: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1297.452051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.452051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.956980 (E_RNA) where: Base-Base interactions energy: -914.636 where: short stacking energy: -372.799 Base-Backbone interact. energy: 0.810 local terms energy: -384.130698 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -112.357 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1264.296068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.296068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.469861 (E_RNA) where: Base-Base interactions energy: -884.933 where: short stacking energy: -365.299 Base-Backbone interact. energy: -0.433 local terms energy: -381.102955 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -114.503 Dist. restrs. and SS energy: 2.174 (S_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: 275 Temperature: 1.100000 Total energy: -1263.710521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.710521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.777028 (E_RNA) where: Base-Base interactions energy: -916.140 where: short stacking energy: -370.967 Base-Backbone interact. energy: 0.021 local terms energy: -349.658410 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -75.360 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1207.663572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.663572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.450624 (E_RNA) where: Base-Base interactions energy: -868.052 where: short stacking energy: -347.526 Base-Backbone interact. energy: 2.189 local terms energy: -343.587468 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -104.735 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1199.412458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.412458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.022288 (E_RNA) where: Base-Base interactions energy: -860.296 where: short stacking energy: -350.480 Base-Backbone interact. energy: 0.098 local terms energy: -340.824687 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -107.153 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1170.999629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.999629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.058264 (E_RNA) where: Base-Base interactions energy: -841.672 where: short stacking energy: -347.473 Base-Backbone interact. energy: -0.253 local terms energy: -331.133348 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -70.904 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -103.856 Dist. restrs. and SS energy: 2.059 (S_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: 275 Temperature: 1.300000 Total energy: -1083.357894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.357894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.188890 (E_RNA) where: Base-Base interactions energy: -781.944 where: short stacking energy: -320.908 Base-Backbone interact. energy: -2.184 local terms energy: -300.061485 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -50.178 tors. eta vs tors. theta energy: -90.496 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1007.892949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.892949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.135076 (E_RNA) where: Base-Base interactions energy: -744.056 where: short stacking energy: -300.022 Base-Backbone interact. energy: 0.655 local terms energy: -269.733789 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 5.242 (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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1337.089774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.089774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.545087 (E_RNA) where: Base-Base interactions energy: -950.733 where: short stacking energy: -387.103 Base-Backbone interact. energy: -1.487 local terms energy: -387.325134 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -119.523 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1341.604631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.604631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.321551 (E_RNA) where: Base-Base interactions energy: -952.570 where: short stacking energy: -387.756 Base-Backbone interact. energy: -2.603 local terms energy: -388.148623 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -121.534 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1290.788457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.788457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.482654 (E_RNA) where: Base-Base interactions energy: -907.131 where: short stacking energy: -360.112 Base-Backbone interact. energy: 0.226 local terms energy: -385.577832 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -78.711 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -113.357 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1273.371306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.371306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.640758 (E_RNA) where: Base-Base interactions energy: -905.308 where: short stacking energy: -364.931 Base-Backbone interact. energy: -2.108 local terms energy: -367.224739 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -110.565 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1249.157959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.157959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.457539 (E_RNA) where: Base-Base interactions energy: -891.008 where: short stacking energy: -372.186 Base-Backbone interact. energy: 0.193 local terms energy: -359.643141 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -111.477 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1208.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.348490 (E_RNA) where: Base-Base interactions energy: -851.753 where: short stacking energy: -351.908 Base-Backbone interact. energy: -1.339 local terms energy: -357.256244 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -107.352 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1193.830438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.830438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.070178 (E_RNA) where: Base-Base interactions energy: -867.768 where: short stacking energy: -361.438 Base-Backbone interact. energy: -0.719 local terms energy: -328.583085 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -105.242 Dist. restrs. and SS energy: 3.240 (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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1159.797156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.797156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.578311 (E_RNA) where: Base-Base interactions energy: -834.780 where: short stacking energy: -344.553 Base-Backbone interact. energy: 1.083 local terms energy: -327.881199 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -75.431 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -106.055 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1054.039248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.039248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.944706 (E_RNA) where: Base-Base interactions energy: -756.207 where: short stacking energy: -302.227 Base-Backbone interact. energy: 3.989 local terms energy: -309.727105 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1055.646358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.646358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.286405 (E_RNA) where: Base-Base interactions energy: -771.289 where: short stacking energy: -298.837 Base-Backbone interact. energy: -0.424 local terms energy: -286.573408 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -92.493 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1354.477550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.572722 (E_RNA) where: Base-Base interactions energy: -952.698 where: short stacking energy: -394.549 Base-Backbone interact. energy: -1.110 local terms energy: -402.764509 where: bonds (distance) C4'-P energy: -69.439 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -84.163 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -126.440 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1357.083821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.083821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.443634 (E_RNA) where: Base-Base interactions energy: -967.086 where: short stacking energy: -402.461 Base-Backbone interact. energy: -0.608 local terms energy: -390.749593 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -118.160 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1270.531256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.613396 (E_RNA) where: Base-Base interactions energy: -901.416 where: short stacking energy: -369.702 Base-Backbone interact. energy: -1.195 local terms energy: -370.001817 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -79.069 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -111.466 Dist. restrs. and SS energy: 2.082 (S_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: -1260.080025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.080025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.846573 (E_RNA) where: Base-Base interactions energy: -899.111 where: short stacking energy: -364.303 Base-Backbone interact. energy: -0.876 local terms energy: -365.667758 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -115.454 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1220.199064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.199064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.765298 (E_RNA) where: Base-Base interactions energy: -860.992 where: short stacking energy: -347.084 Base-Backbone interact. energy: -1.052 local terms energy: -359.720852 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -104.377 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1206.740834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.740834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.465121 (E_RNA) where: Base-Base interactions energy: -858.999 where: short stacking energy: -352.420 Base-Backbone interact. energy: -0.035 local terms energy: -349.430814 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -104.685 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1218.472686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.472686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.445193 (E_RNA) where: Base-Base interactions energy: -889.203 where: short stacking energy: -356.523 Base-Backbone interact. energy: 2.675 local terms energy: -333.917335 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -108.273 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1137.097210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.763412 (E_RNA) where: Base-Base interactions energy: -811.991 where: short stacking energy: -323.659 Base-Backbone interact. energy: -0.028 local terms energy: -327.744471 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: 2.666 (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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1026.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.236281 (E_RNA) where: Base-Base interactions energy: -736.651 where: short stacking energy: -291.499 Base-Backbone interact. energy: -0.358 local terms energy: -292.228054 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1044.443120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.443120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.882105 (E_RNA) where: Base-Base interactions energy: -749.978 where: short stacking energy: -296.976 Base-Backbone interact. energy: 0.850 local terms energy: -300.753694 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1358.717512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.717512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.151506 (E_RNA) where: Base-Base interactions energy: -966.915 where: short stacking energy: -393.241 Base-Backbone interact. energy: -0.558 local terms energy: -392.678543 where: bonds (distance) C4'-P energy: -73.801 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -119.597 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1317.122928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.122928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.391070 (E_RNA) where: Base-Base interactions energy: -945.867 where: short stacking energy: -386.119 Base-Backbone interact. energy: 0.530 local terms energy: -374.054454 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -115.272 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1278.271030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.271030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.728722 (E_RNA) where: Base-Base interactions energy: -904.327 where: short stacking energy: -385.582 Base-Backbone interact. energy: 1.761 local terms energy: -378.162469 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -79.102 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -117.142 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1289.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.997783 (E_RNA) where: Base-Base interactions energy: -910.752 where: short stacking energy: -374.428 Base-Backbone interact. energy: -0.219 local terms energy: -381.376554 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -60.115 tors. eta vs tors. theta energy: -118.106 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1229.710513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.710513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.152082 (E_RNA) where: Base-Base interactions energy: -880.993 where: short stacking energy: -363.120 Base-Backbone interact. energy: -1.174 local terms energy: -348.985563 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -73.244 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -111.181 Dist. restrs. and SS energy: 1.442 (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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1208.939842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.939842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.806407 (E_RNA) where: Base-Base interactions energy: -862.070 where: short stacking energy: -343.574 Base-Backbone interact. energy: 0.101 local terms energy: -348.837447 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -112.316 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1175.448097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.448097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.259124 (E_RNA) where: Base-Base interactions energy: -843.003 where: short stacking energy: -339.860 Base-Backbone interact. energy: -0.270 local terms energy: -334.985699 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -106.407 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1138.724834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.724834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.507874 (E_RNA) where: Base-Base interactions energy: -822.645 where: short stacking energy: -327.405 Base-Backbone interact. energy: -0.145 local terms energy: -319.716995 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -93.595 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1119.743028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.743028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.845024 (E_RNA) where: Base-Base interactions energy: -791.166 where: short stacking energy: -319.945 Base-Backbone interact. energy: 0.426 local terms energy: -333.104712 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -102.465 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1015.125157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.125157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.855054 (E_RNA) where: Base-Base interactions energy: -744.620 where: short stacking energy: -283.256 Base-Backbone interact. energy: -0.604 local terms energy: -274.630260 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 4.730 (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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1365.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.082223 (E_RNA) where: Base-Base interactions energy: -966.959 where: short stacking energy: -396.121 Base-Backbone interact. energy: -0.490 local terms energy: -398.632896 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -76.620 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -57.593 tors. eta vs tors. theta energy: -122.636 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1320.913365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.913365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.290019 (E_RNA) where: Base-Base interactions energy: -946.000 where: short stacking energy: -384.203 Base-Backbone interact. energy: 1.408 local terms energy: -377.697620 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -120.917 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1312.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.645535 (E_RNA) where: Base-Base interactions energy: -931.679 where: short stacking energy: -375.191 Base-Backbone interact. energy: -0.480 local terms energy: -382.487260 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -76.408 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -116.594 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1274.896359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.896359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.889690 (E_RNA) where: Base-Base interactions energy: -920.386 where: short stacking energy: -377.602 Base-Backbone interact. energy: -0.157 local terms energy: -356.346998 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1216.076405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.076405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.286550 (E_RNA) where: Base-Base interactions energy: -871.698 where: short stacking energy: -367.473 Base-Backbone interact. energy: 0.987 local terms energy: -347.575200 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -103.838 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1215.626873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.626873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.100980 (E_RNA) where: Base-Base interactions energy: -868.467 where: short stacking energy: -357.777 Base-Backbone interact. energy: -0.324 local terms energy: -349.309331 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -66.546 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -108.049 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1156.063980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.063980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.653396 (E_RNA) where: Base-Base interactions energy: -812.749 where: short stacking energy: -335.912 Base-Backbone interact. energy: -1.275 local terms energy: -343.629849 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -105.051 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1153.948042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.948042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.037551 (E_RNA) where: Base-Base interactions energy: -825.948 where: short stacking energy: -330.245 Base-Backbone interact. energy: -0.828 local terms energy: -329.261122 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -106.027 Dist. restrs. and SS energy: 2.090 (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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1114.829654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.829654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.727019 (E_RNA) where: Base-Base interactions energy: -816.557 where: short stacking energy: -333.320 Base-Backbone interact. energy: -0.268 local terms energy: -300.902072 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -103.189 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1042.773272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.773272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.680998 (E_RNA) where: Base-Base interactions energy: -746.580 where: short stacking energy: -301.315 Base-Backbone interact. energy: 3.193 local terms energy: -307.293805 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: 7.908 (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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1366.014174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.014174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.922724 (E_RNA) where: Base-Base interactions energy: -968.056 where: short stacking energy: -395.951 Base-Backbone interact. energy: -1.352 local terms energy: -398.514596 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -70.226 flat angles C4'-P-C4' energy: -81.845 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -119.314 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1305.280778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.734630 (E_RNA) where: Base-Base interactions energy: -920.222 where: short stacking energy: -371.530 Base-Backbone interact. energy: -0.801 local terms energy: -387.711458 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -73.757 flat angles C4'-P-C4' energy: -81.321 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -110.933 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1302.764127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.764127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.660938 (E_RNA) where: Base-Base interactions energy: -926.926 where: short stacking energy: -385.866 Base-Backbone interact. energy: -1.190 local terms energy: -376.544524 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -114.628 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1255.626409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.626409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.215794 (E_RNA) where: Base-Base interactions energy: -896.505 where: short stacking energy: -365.463 Base-Backbone interact. energy: -0.824 local terms energy: -360.885951 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -113.099 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1245.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.629644 (E_RNA) where: Base-Base interactions energy: -886.541 where: short stacking energy: -366.483 Base-Backbone interact. energy: -1.642 local terms energy: -358.446792 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -112.312 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1173.051550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.051550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.285158 (E_RNA) where: Base-Base interactions energy: -842.619 where: short stacking energy: -335.814 Base-Backbone interact. energy: -0.510 local terms energy: -334.156526 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -103.902 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1171.826918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.826918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.846892 (E_RNA) where: Base-Base interactions energy: -826.144 where: short stacking energy: -339.564 Base-Backbone interact. energy: -0.946 local terms energy: -346.756960 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -72.995 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -101.366 Dist. restrs. and SS energy: 2.020 (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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1145.944790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.711779 (E_RNA) where: Base-Base interactions energy: -816.947 where: short stacking energy: -333.946 Base-Backbone interact. energy: -2.011 local terms energy: -328.753487 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -105.990 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1116.081185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.081185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.988211 (E_RNA) where: Base-Base interactions energy: -799.047 where: short stacking energy: -309.680 Base-Backbone interact. energy: -0.452 local terms energy: -321.399525 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -997.846506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.846506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.716982 (E_RNA) where: Base-Base interactions energy: -722.310 where: short stacking energy: -282.020 Base-Backbone interact. energy: 2.572 local terms energy: -282.978948 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1350.987742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.987742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.829232 (E_RNA) where: Base-Base interactions energy: -974.578 where: short stacking energy: -402.062 Base-Backbone interact. energy: 0.493 local terms energy: -377.744843 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -68.007 flat angles C4'-P-C4' energy: -74.964 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -116.877 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1305.480121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.480121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.559549 (E_RNA) where: Base-Base interactions energy: -928.489 where: short stacking energy: -372.939 Base-Backbone interact. energy: -1.503 local terms energy: -379.567851 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -58.798 tors. eta vs tors. theta energy: -113.760 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1307.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.231489 (E_RNA) where: Base-Base interactions energy: -928.296 where: short stacking energy: -384.570 Base-Backbone interact. energy: 0.259 local terms energy: -382.194468 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -74.197 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -114.853 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1267.042328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.042328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.247706 (E_RNA) where: Base-Base interactions energy: -912.122 where: short stacking energy: -359.988 Base-Backbone interact. energy: 0.858 local terms energy: -358.502366 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -112.660 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1239.879336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.879336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.084663 (E_RNA) where: Base-Base interactions energy: -894.758 where: short stacking energy: -356.420 Base-Backbone interact. energy: -1.513 local terms energy: -344.813937 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -110.631 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1193.498391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.498391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.466071 (E_RNA) where: Base-Base interactions energy: -853.292 where: short stacking energy: -349.823 Base-Backbone interact. energy: -0.298 local terms energy: -342.876298 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -109.640 Dist. restrs. and SS energy: 2.968 (S_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: 281 Temperature: 1.200000 Total energy: -1183.751664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.751664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.927360 (E_RNA) where: Base-Base interactions energy: -858.204 where: short stacking energy: -346.065 Base-Backbone interact. energy: 0.032 local terms energy: -327.755002 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -105.263 Dist. restrs. and SS energy: 2.176 (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: 281 Temperature: 1.250000 Total energy: -1147.565769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.565769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.649750 (E_RNA) where: Base-Base interactions energy: -819.666 where: short stacking energy: -327.647 Base-Backbone interact. energy: -0.181 local terms energy: -328.803128 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -102.003 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1110.475384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.475384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.602428 (E_RNA) where: Base-Base interactions energy: -796.930 where: short stacking energy: -328.056 Base-Backbone interact. energy: -0.280 local terms energy: -315.391861 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 2.127 (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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1028.586841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.563077 (E_RNA) where: Base-Base interactions energy: -721.984 where: short stacking energy: -292.619 Base-Backbone interact. energy: 0.683 local terms energy: -312.262131 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1358.759942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.759942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.355009 (E_RNA) where: Base-Base interactions energy: -955.954 where: short stacking energy: -400.843 Base-Backbone interact. energy: -0.434 local terms energy: -404.966841 where: bonds (distance) C4'-P energy: -73.538 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -79.471 flat angles P-C4'-P energy: -61.073 tors. eta vs tors. theta energy: -121.992 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1301.965958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.965958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.957396 (E_RNA) where: Base-Base interactions energy: -910.366 where: short stacking energy: -371.613 Base-Backbone interact. energy: -1.003 local terms energy: -391.589327 where: bonds (distance) C4'-P energy: -73.505 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -61.378 tors. eta vs tors. theta energy: -113.810 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1295.886367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.886367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.376344 (E_RNA) where: Base-Base interactions energy: -917.550 where: short stacking energy: -366.797 Base-Backbone interact. energy: -1.325 local terms energy: -378.501697 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -75.425 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -113.463 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1286.909379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.909379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.768251 (E_RNA) where: Base-Base interactions energy: -916.622 where: short stacking energy: -374.929 Base-Backbone interact. energy: -1.104 local terms energy: -372.042231 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -76.801 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -114.699 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1242.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.241398 (E_RNA) where: Base-Base interactions energy: -889.339 where: short stacking energy: -357.176 Base-Backbone interact. energy: -0.075 local terms energy: -353.827064 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -103.648 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1185.922363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.922363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.223969 (E_RNA) where: Base-Base interactions energy: -848.263 where: short stacking energy: -350.116 Base-Backbone interact. energy: -0.152 local terms energy: -339.809405 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -101.383 Dist. restrs. and SS energy: 2.302 (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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1166.030766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.030766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.264104 (E_RNA) where: Base-Base interactions energy: -833.117 where: short stacking energy: -344.579 Base-Backbone interact. energy: -1.319 local terms energy: -333.827905 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -106.403 Dist. restrs. and SS energy: 2.233 (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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1120.421683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.421683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.316346 (E_RNA) where: Base-Base interactions energy: -788.183 where: short stacking energy: -314.626 Base-Backbone interact. energy: -0.795 local terms energy: -333.338827 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -102.497 Dist. restrs. and SS energy: 1.895 (S_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: 282 Temperature: 1.300000 Total energy: -1110.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.803289 (E_RNA) where: Base-Base interactions energy: -803.509 where: short stacking energy: -322.257 Base-Backbone interact. energy: -0.911 local terms energy: -308.560758 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -99.449 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1012.357494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.357494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.550431 (E_RNA) where: Base-Base interactions energy: -708.250 where: short stacking energy: -294.585 Base-Backbone interact. energy: 0.348 local terms energy: -313.647769 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -86.569 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1348.992159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.992159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.021571 (E_RNA) where: Base-Base interactions energy: -971.140 where: short stacking energy: -389.931 Base-Backbone interact. energy: -0.632 local terms energy: -379.249641 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -112.208 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1321.024641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.024641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.890526 (E_RNA) where: Base-Base interactions energy: -936.473 where: short stacking energy: -394.599 Base-Backbone interact. energy: -1.781 local terms energy: -383.636787 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -56.442 tors. eta vs tors. theta energy: -122.036 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1280.954358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.954358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.803975 (E_RNA) where: Base-Base interactions energy: -905.095 where: short stacking energy: -364.272 Base-Backbone interact. energy: -0.439 local terms energy: -377.270037 where: bonds (distance) C4'-P energy: -65.844 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -60.422 tors. eta vs tors. theta energy: -110.671 Dist. restrs. and SS energy: 1.850 (S_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: 283 Temperature: 1.050000 Total energy: -1255.717023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.717023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.749356 (E_RNA) where: Base-Base interactions energy: -894.612 where: short stacking energy: -366.782 Base-Backbone interact. energy: -1.460 local terms energy: -361.677880 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -114.635 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1249.127777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.127777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.509706 (E_RNA) where: Base-Base interactions energy: -894.183 where: short stacking energy: -347.921 Base-Backbone interact. energy: -0.560 local terms energy: -356.766892 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -114.148 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1183.180987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.180987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.755519 (E_RNA) where: Base-Base interactions energy: -857.786 where: short stacking energy: -346.980 Base-Backbone interact. energy: -1.274 local terms energy: -326.695309 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -96.308 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1185.822195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.822195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.610914 (E_RNA) where: Base-Base interactions energy: -858.967 where: short stacking energy: -358.155 Base-Backbone interact. energy: -0.294 local terms energy: -328.349852 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -110.170 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1148.217436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.217436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.158167 (E_RNA) where: Base-Base interactions energy: -823.178 where: short stacking energy: -344.990 Base-Backbone interact. energy: -0.714 local terms energy: -328.265883 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -97.815 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1137.407007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.407007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.617243 (E_RNA) where: Base-Base interactions energy: -829.525 where: short stacking energy: -326.244 Base-Backbone interact. energy: -1.978 local terms energy: -310.464291 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -100.771 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -983.115321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.115321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.517363 (E_RNA) where: Base-Base interactions energy: -711.838 where: short stacking energy: -286.476 Base-Backbone interact. energy: 1.083 local terms energy: -278.762343 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 6.402 (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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1340.717728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.717728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.278587 (E_RNA) where: Base-Base interactions energy: -953.877 where: short stacking energy: -401.668 Base-Backbone interact. energy: -0.126 local terms energy: -388.275669 where: bonds (distance) C4'-P energy: -68.248 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -121.194 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1336.448918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.448918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.628016 (E_RNA) where: Base-Base interactions energy: -958.268 where: short stacking energy: -400.672 Base-Backbone interact. energy: 0.042 local terms energy: -380.401865 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -117.737 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1294.704795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.704795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.897249 (E_RNA) where: Base-Base interactions energy: -921.155 where: short stacking energy: -385.648 Base-Backbone interact. energy: -0.787 local terms energy: -373.955633 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -54.136 tors. eta vs tors. theta energy: -121.106 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: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1279.845585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.845585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.589008 (E_RNA) where: Base-Base interactions energy: -921.129 where: short stacking energy: -386.484 Base-Backbone interact. energy: -1.088 local terms energy: -360.372590 where: bonds (distance) C4'-P energy: -68.131 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -114.968 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1238.949035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.949035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.790587 (E_RNA) where: Base-Base interactions energy: -878.209 where: short stacking energy: -353.224 Base-Backbone interact. energy: -2.360 local terms energy: -360.221718 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -110.864 Dist. restrs. and SS energy: 1.842 (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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1162.969374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.969374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.892542 (E_RNA) where: Base-Base interactions energy: -841.886 where: short stacking energy: -329.816 Base-Backbone interact. energy: -0.956 local terms energy: -322.050218 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -98.200 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1134.580742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.580742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.939395 (E_RNA) where: Base-Base interactions energy: -824.813 where: short stacking energy: -314.535 Base-Backbone interact. energy: -0.122 local terms energy: -312.462861 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -87.709 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1138.984610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.984610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.618370 (E_RNA) where: Base-Base interactions energy: -826.917 where: short stacking energy: -338.692 Base-Backbone interact. energy: -1.685 local terms energy: -313.016679 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -107.122 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1120.496310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.496310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.097363 (E_RNA) where: Base-Base interactions energy: -809.407 where: short stacking energy: -329.102 Base-Backbone interact. energy: -0.064 local terms energy: -312.984205 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -67.860 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1017.198040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.198040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.063807 (E_RNA) where: Base-Base interactions energy: -734.110 where: short stacking energy: -287.894 Base-Backbone interact. energy: 0.837 local terms energy: -288.790887 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -91.191 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1328.442765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.442765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.036846 (E_RNA) where: Base-Base interactions energy: -943.529 where: short stacking energy: -390.515 Base-Backbone interact. energy: -0.164 local terms energy: -386.344005 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -120.868 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1335.635916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.635916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.021123 (E_RNA) where: Base-Base interactions energy: -960.747 where: short stacking energy: -393.715 Base-Backbone interact. energy: 1.042 local terms energy: -377.315848 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -121.038 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1286.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.734066 (E_RNA) where: Base-Base interactions energy: -921.850 where: short stacking energy: -374.819 Base-Backbone interact. energy: -0.242 local terms energy: -366.785518 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -113.589 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1281.005466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.005466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.936598 (E_RNA) where: Base-Base interactions energy: -902.744 where: short stacking energy: -370.907 Base-Backbone interact. energy: 0.356 local terms energy: -380.548832 where: bonds (distance) C4'-P energy: -69.084 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -77.941 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -114.103 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1239.136148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.136148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.873344 (E_RNA) where: Base-Base interactions energy: -888.894 where: short stacking energy: -365.018 Base-Backbone interact. energy: -0.321 local terms energy: -351.658571 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -111.440 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1176.336322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.336322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.060917 (E_RNA) where: Base-Base interactions energy: -827.055 where: short stacking energy: -336.253 Base-Backbone interact. energy: -0.292 local terms energy: -351.713274 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -101.507 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1187.914155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.914155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.457210 (E_RNA) where: Base-Base interactions energy: -857.969 where: short stacking energy: -348.822 Base-Backbone interact. energy: 0.697 local terms energy: -333.185092 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -105.422 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1127.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.974260 (E_RNA) where: Base-Base interactions energy: -827.201 where: short stacking energy: -315.758 Base-Backbone interact. energy: 0.728 local terms energy: -302.501390 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -94.610 Dist. restrs. and SS energy: 1.888 (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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1139.037901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.037901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.834415 (E_RNA) where: Base-Base interactions energy: -815.737 where: short stacking energy: -329.821 Base-Backbone interact. energy: -1.857 local terms energy: -324.240000 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -50.677 tors. eta vs tors. theta energy: -98.941 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1019.531477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.531477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.656506 (E_RNA) where: Base-Base interactions energy: -718.293 where: short stacking energy: -281.873 Base-Backbone interact. energy: 2.445 local terms energy: -308.807577 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -70.301 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -86.624 Dist. restrs. and SS energy: 5.125 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1359.691701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.691701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.492089 (E_RNA) where: Base-Base interactions energy: -962.758 where: short stacking energy: -397.548 Base-Backbone interact. energy: -2.490 local terms energy: -396.243298 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -122.809 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1324.911207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.911207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.379612 (E_RNA) where: Base-Base interactions energy: -934.927 where: short stacking energy: -385.165 Base-Backbone interact. energy: -1.453 local terms energy: -391.000187 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -75.123 flat angles C4'-P-C4' energy: -77.892 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1297.663386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.663386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.197369 (E_RNA) where: Base-Base interactions energy: -909.881 where: short stacking energy: -368.936 Base-Backbone interact. energy: -1.099 local terms energy: -389.217512 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -84.823 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -115.110 Dist. restrs. and SS energy: 2.534 (S_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: 286 Temperature: 1.050000 Total energy: -1243.842133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.842133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.886679 (E_RNA) where: Base-Base interactions energy: -889.501 where: short stacking energy: -361.290 Base-Backbone interact. energy: -0.349 local terms energy: -357.907172 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -109.687 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1248.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.724329 (E_RNA) where: Base-Base interactions energy: -894.784 where: short stacking energy: -354.418 Base-Backbone interact. energy: -1.079 local terms energy: -354.861238 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -81.536 flat angles P-C4'-P energy: -53.512 tors. eta vs tors. theta energy: -107.421 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1162.102024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.102024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.818049 (E_RNA) where: Base-Base interactions energy: -838.243 where: short stacking energy: -333.076 Base-Backbone interact. energy: -0.618 local terms energy: -324.957200 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -97.380 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1161.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.618668 (E_RNA) where: Base-Base interactions energy: -833.005 where: short stacking energy: -325.663 Base-Backbone interact. energy: -0.543 local terms energy: -331.071226 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -98.476 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1106.654571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.654571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.927545 (E_RNA) where: Base-Base interactions energy: -808.916 where: short stacking energy: -307.288 Base-Backbone interact. energy: -0.717 local terms energy: -301.294676 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -93.339 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1149.444531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.444531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.553427 (E_RNA) where: Base-Base interactions energy: -816.400 where: short stacking energy: -334.471 Base-Backbone interact. energy: -0.129 local terms energy: -336.049547 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -99.391 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1005.841278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.841278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.406079 (E_RNA) where: Base-Base interactions energy: -751.665 where: short stacking energy: -303.179 Base-Backbone interact. energy: 4.464 local terms energy: -261.205088 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1369.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.762188 (E_RNA) where: Base-Base interactions energy: -970.832 where: short stacking energy: -390.365 Base-Backbone interact. energy: -2.194 local terms energy: -397.736342 where: bonds (distance) C4'-P energy: -73.935 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -63.231 tors. eta vs tors. theta energy: -120.286 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1311.046617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.046617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.965768 (E_RNA) where: Base-Base interactions energy: -937.772 where: short stacking energy: -388.909 Base-Backbone interact. energy: -0.366 local terms energy: -374.827742 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -79.264 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -110.920 Dist. restrs. and SS energy: 1.919 (S_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: 287 Temperature: 1.000000 Total energy: -1301.719386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.719386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.683891 (E_RNA) where: Base-Base interactions energy: -939.479 where: short stacking energy: -388.748 Base-Backbone interact. energy: -1.792 local terms energy: -362.412934 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -80.467 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -116.387 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1267.607377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.607377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.305776 (E_RNA) where: Base-Base interactions energy: -910.116 where: short stacking energy: -367.209 Base-Backbone interact. energy: -1.297 local terms energy: -357.892451 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -109.491 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1237.158711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.158711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.278454 (E_RNA) where: Base-Base interactions energy: -864.918 where: short stacking energy: -355.879 Base-Backbone interact. energy: 0.664 local terms energy: -375.024708 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -111.845 Dist. restrs. and SS energy: 2.120 (S_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: 287 Temperature: 1.150000 Total energy: -1211.927843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.927843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.254308 (E_RNA) where: Base-Base interactions energy: -867.683 where: short stacking energy: -350.266 Base-Backbone interact. energy: -0.305 local terms energy: -351.266405 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -105.777 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1155.825569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.825569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.784797 (E_RNA) where: Base-Base interactions energy: -822.777 where: short stacking energy: -331.529 Base-Backbone interact. energy: -1.480 local terms energy: -335.527709 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -71.885 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -98.097 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1163.832461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.832461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.332485 (E_RNA) where: Base-Base interactions energy: -836.819 where: short stacking energy: -332.133 Base-Backbone interact. energy: -0.662 local terms energy: -328.851826 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -103.267 Dist. restrs. and SS energy: 2.500 (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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1088.465765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.465765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.253156 (E_RNA) where: Base-Base interactions energy: -791.956 where: short stacking energy: -305.565 Base-Backbone interact. energy: 0.232 local terms energy: -299.529791 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -992.793807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.793807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.100262 (E_RNA) where: Base-Base interactions energy: -736.901 where: short stacking energy: -285.709 Base-Backbone interact. energy: 4.922 local terms energy: -265.120829 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: 4.306 (S_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: 288 Temperature: 0.900000 Total energy: -1357.559936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.559936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.817822 (E_RNA) where: Base-Base interactions energy: -980.615 where: short stacking energy: -401.020 Base-Backbone interact. energy: -0.788 local terms energy: -377.414976 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -65.012 flat angles C4'-P-C4' energy: -77.418 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -116.075 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1304.434660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.959777 (E_RNA) where: Base-Base interactions energy: -929.764 where: short stacking energy: -374.773 Base-Backbone interact. energy: -0.282 local terms energy: -376.913282 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -114.228 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1272.167734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.167734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.108866 (E_RNA) where: Base-Base interactions energy: -900.358 where: short stacking energy: -369.665 Base-Backbone interact. energy: 0.607 local terms energy: -374.357949 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 1.941 (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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1274.906457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.906457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.896838 (E_RNA) where: Base-Base interactions energy: -912.271 where: short stacking energy: -373.947 Base-Backbone interact. energy: -2.553 local terms energy: -362.072283 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -117.723 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1227.329048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.329048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.010655 (E_RNA) where: Base-Base interactions energy: -882.180 where: short stacking energy: -354.144 Base-Backbone interact. energy: 1.030 local terms energy: -348.860048 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -114.889 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1195.687419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.687419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.474901 (E_RNA) where: Base-Base interactions energy: -856.522 where: short stacking energy: -358.745 Base-Backbone interact. energy: 0.105 local terms energy: -343.058128 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -106.544 Dist. restrs. and SS energy: 3.787 (S_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: 288 Temperature: 1.200000 Total energy: -1167.493454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.493454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.835677 (E_RNA) where: Base-Base interactions energy: -836.036 where: short stacking energy: -341.173 Base-Backbone interact. energy: 0.863 local terms energy: -334.662810 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -103.849 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1129.129004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.129004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.927442 (E_RNA) where: Base-Base interactions energy: -810.904 where: short stacking energy: -321.413 Base-Backbone interact. energy: -0.815 local terms energy: -320.208311 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -92.347 Dist. restrs. and SS energy: 2.798 (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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1113.601904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.601904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.042805 (E_RNA) where: Base-Base interactions energy: -799.042 where: short stacking energy: -320.584 Base-Backbone interact. energy: 0.056 local terms energy: -317.056555 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -96.778 Dist. restrs. and SS energy: 2.441 (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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1015.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.505109 (E_RNA) where: Base-Base interactions energy: -756.248 where: short stacking energy: -302.569 Base-Backbone interact. energy: 4.186 local terms energy: -269.443538 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -81.938 Dist. restrs. and SS energy: 5.795 (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: 289 Temperature: 0.900000 Total energy: -1381.541899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.541899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.460100 (E_RNA) where: Base-Base interactions energy: -985.696 where: short stacking energy: -390.726 Base-Backbone interact. energy: -0.320 local terms energy: -397.444368 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -78.555 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -59.241 tors. eta vs tors. theta energy: -118.335 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1309.356655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.356655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.485406 (E_RNA) where: Base-Base interactions energy: -920.117 where: short stacking energy: -379.484 Base-Backbone interact. energy: -0.853 local terms energy: -389.515080 where: bonds (distance) C4'-P energy: -67.596 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -117.915 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1298.629019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.629019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.018439 (E_RNA) where: Base-Base interactions energy: -918.869 where: short stacking energy: -383.786 Base-Backbone interact. energy: -1.698 local terms energy: -380.451685 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -82.393 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -117.250 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1245.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.463469 (E_RNA) where: Base-Base interactions energy: -894.702 where: short stacking energy: -359.309 Base-Backbone interact. energy: 0.058 local terms energy: -355.819074 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -113.493 Dist. restrs. and SS energy: 4.980 (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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1255.496132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.496132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.057207 (E_RNA) where: Base-Base interactions energy: -880.156 where: short stacking energy: -362.717 Base-Backbone interact. energy: -0.455 local terms energy: -377.446708 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -110.764 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1196.987317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.987317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.161400 (E_RNA) where: Base-Base interactions energy: -840.167 where: short stacking energy: -352.549 Base-Backbone interact. energy: 0.560 local terms energy: -359.554362 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -111.962 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1172.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.018461 (E_RNA) where: Base-Base interactions energy: -856.288 where: short stacking energy: -339.176 Base-Backbone interact. energy: -1.550 local terms energy: -317.360639 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -96.239 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1111.065639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.065639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.099186 (E_RNA) where: Base-Base interactions energy: -783.569 where: short stacking energy: -301.995 Base-Backbone interact. energy: -2.348 local terms energy: -328.182777 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -100.334 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1119.736259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.736259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.516275 (E_RNA) where: Base-Base interactions energy: -802.348 where: short stacking energy: -300.531 Base-Backbone interact. energy: 2.190 local terms energy: -322.358620 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -95.233 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -999.795333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.795333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.162654 (E_RNA) where: Base-Base interactions energy: -724.423 where: short stacking energy: -290.867 Base-Backbone interact. energy: -1.099 local terms energy: -281.640899 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -76.144 Dist. restrs. and SS energy: 7.367 (S_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: 290 Temperature: 0.900000 Total energy: -1360.132792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.074533 (E_RNA) where: Base-Base interactions energy: -963.394 where: short stacking energy: -389.197 Base-Backbone interact. energy: -2.200 local terms energy: -396.480312 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -72.778 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -120.402 Dist. restrs. and SS energy: 1.942 (S_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: 290 Temperature: 0.950000 Total energy: -1326.476870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.476870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.114623 (E_RNA) where: Base-Base interactions energy: -939.820 where: short stacking energy: -386.410 Base-Backbone interact. energy: -1.367 local terms energy: -386.927205 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -59.608 tors. eta vs tors. theta energy: -118.275 Dist. restrs. and SS energy: 1.638 (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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1307.076036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.076036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.695888 (E_RNA) where: Base-Base interactions energy: -927.275 where: short stacking energy: -384.017 Base-Backbone interact. energy: -1.372 local terms energy: -381.049097 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -79.330 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -119.919 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1255.098868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.098868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.569707 (E_RNA) where: Base-Base interactions energy: -907.328 where: short stacking energy: -364.431 Base-Backbone interact. energy: 1.188 local terms energy: -351.429102 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -109.424 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1256.703922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.703922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.451253 (E_RNA) where: Base-Base interactions energy: -895.185 where: short stacking energy: -359.213 Base-Backbone interact. energy: -2.221 local terms energy: -362.045130 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -79.169 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -113.664 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1206.406091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.406091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.087296 (E_RNA) where: Base-Base interactions energy: -865.137 where: short stacking energy: -354.252 Base-Backbone interact. energy: -1.274 local terms energy: -343.675766 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -82.235 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -105.160 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1203.838682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.838682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.104771 (E_RNA) where: Base-Base interactions energy: -895.052 where: short stacking energy: -349.374 Base-Backbone interact. energy: 0.952 local terms energy: -312.004041 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -66.421 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -96.746 Dist. restrs. and SS energy: 2.266 (S_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: 290 Temperature: 1.250000 Total energy: -1121.219880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.219880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.369255 (E_RNA) where: Base-Base interactions energy: -804.705 where: short stacking energy: -308.490 Base-Backbone interact. energy: -0.159 local terms energy: -318.505923 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -67.138 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -91.444 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1100.763488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.763488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.621762 (E_RNA) where: Base-Base interactions energy: -792.296 where: short stacking energy: -307.792 Base-Backbone interact. energy: -0.534 local terms energy: -310.791870 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1005.161999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.161999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.646025 (E_RNA) where: Base-Base interactions energy: -731.136 where: short stacking energy: -274.048 Base-Backbone interact. energy: 0.928 local terms energy: -278.437249 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 3.484 (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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1356.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.794908 (E_RNA) where: Base-Base interactions energy: -951.406 where: short stacking energy: -386.860 Base-Backbone interact. energy: -1.240 local terms energy: -407.149528 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -85.797 flat angles P-C4'-P energy: -65.320 tors. eta vs tors. theta energy: -120.798 Dist. restrs. and SS energy: 3.535 (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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1314.745081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.745081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.790798 (E_RNA) where: Base-Base interactions energy: -905.915 where: short stacking energy: -377.354 Base-Backbone interact. energy: 0.093 local terms energy: -409.968786 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -83.743 flat angles P-C4'-P energy: -60.208 tors. eta vs tors. theta energy: -118.076 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1302.996034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.996034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.880732 (E_RNA) where: Base-Base interactions energy: -926.899 where: short stacking energy: -379.463 Base-Backbone interact. energy: -0.870 local terms energy: -377.111797 where: bonds (distance) C4'-P energy: -73.207 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -77.076 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -115.800 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1257.189197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.189197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.210653 (E_RNA) where: Base-Base interactions energy: -892.409 where: short stacking energy: -368.262 Base-Backbone interact. energy: -0.455 local terms energy: -368.346890 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -77.679 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1246.121549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.121549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.362969 (E_RNA) where: Base-Base interactions energy: -895.576 where: short stacking energy: -352.124 Base-Backbone interact. energy: -0.980 local terms energy: -351.806943 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -119.844 Dist. restrs. and SS energy: 2.241 (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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1200.506961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.506961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.183303 (E_RNA) where: Base-Base interactions energy: -866.840 where: short stacking energy: -360.746 Base-Backbone interact. energy: 0.236 local terms energy: -336.578967 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -112.679 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1183.502578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.502578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.171297 (E_RNA) where: Base-Base interactions energy: -856.117 where: short stacking energy: -359.245 Base-Backbone interact. energy: -1.077 local terms energy: -328.976880 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -110.639 Dist. restrs. and SS energy: 2.669 (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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1145.329703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.329703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.095533 (E_RNA) where: Base-Base interactions energy: -827.349 where: short stacking energy: -343.613 Base-Backbone interact. energy: -0.486 local terms energy: -320.260492 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -69.448 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -105.322 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1091.366097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.366097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.745863 (E_RNA) where: Base-Base interactions energy: -779.545 where: short stacking energy: -312.531 Base-Backbone interact. energy: -0.310 local terms energy: -313.890793 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1004.802933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.802933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.273786 (E_RNA) where: Base-Base interactions energy: -744.275 where: short stacking energy: -286.166 Base-Backbone interact. energy: -0.610 local terms energy: -267.388981 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1369.002224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.002224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.686624 (E_RNA) where: Base-Base interactions energy: -980.574 where: short stacking energy: -397.299 Base-Backbone interact. energy: -1.368 local terms energy: -388.745395 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -81.561 flat angles P-C4'-P energy: -58.258 tors. eta vs tors. theta energy: -116.387 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1313.706566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.706566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.360643 (E_RNA) where: Base-Base interactions energy: -921.797 where: short stacking energy: -374.543 Base-Backbone interact. energy: 0.003 local terms energy: -394.566075 where: bonds (distance) C4'-P energy: -66.261 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -118.356 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1279.385320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.385320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.428714 (E_RNA) where: Base-Base interactions energy: -927.403 where: short stacking energy: -376.737 Base-Backbone interact. energy: -0.371 local terms energy: -353.654837 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -118.688 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1261.534078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.534078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.265969 (E_RNA) where: Base-Base interactions energy: -891.093 where: short stacking energy: -362.478 Base-Backbone interact. energy: -0.807 local terms energy: -371.366251 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -78.278 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -112.563 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1246.896421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.896421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.142645 (E_RNA) where: Base-Base interactions energy: -892.063 where: short stacking energy: -362.220 Base-Backbone interact. energy: 0.072 local terms energy: -357.151409 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -115.105 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1216.530897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.530897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.350882 (E_RNA) where: Base-Base interactions energy: -870.042 where: short stacking energy: -360.566 Base-Backbone interact. energy: -0.373 local terms energy: -347.935591 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -78.459 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -106.027 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1186.289041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.289041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.776894 (E_RNA) where: Base-Base interactions energy: -846.954 where: short stacking energy: -335.585 Base-Backbone interact. energy: -0.427 local terms energy: -342.395876 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -103.860 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1124.483664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.483664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.004191 (E_RNA) where: Base-Base interactions energy: -806.724 where: short stacking energy: -331.449 Base-Backbone interact. energy: 3.903 local terms energy: -323.328345 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -102.414 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1115.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.756765 (E_RNA) where: Base-Base interactions energy: -791.972 where: short stacking energy: -326.265 Base-Backbone interact. energy: -1.557 local terms energy: -324.227522 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -69.707 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -101.845 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -960.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.144339 (E_RNA) where: Base-Base interactions energy: -700.677 where: short stacking energy: -274.280 Base-Backbone interact. energy: -0.128 local terms energy: -263.339241 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: 3.529 (S_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: 293 Temperature: 0.900000 Total energy: -1373.865888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.865888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.712901 (E_RNA) where: Base-Base interactions energy: -974.131 where: short stacking energy: -403.194 Base-Backbone interact. energy: -0.497 local terms energy: -400.084726 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -122.497 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1304.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.031012 (E_RNA) where: Base-Base interactions energy: -931.308 where: short stacking energy: -391.498 Base-Backbone interact. energy: -0.353 local terms energy: -374.578750 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -115.276 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1290.836808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.836808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.975669 (E_RNA) where: Base-Base interactions energy: -928.233 where: short stacking energy: -384.711 Base-Backbone interact. energy: -0.784 local terms energy: -363.958681 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -77.722 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -116.469 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1264.201377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.201377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.975873 (E_RNA) where: Base-Base interactions energy: -902.385 where: short stacking energy: -372.136 Base-Backbone interact. energy: -1.432 local terms energy: -363.158200 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -115.697 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. 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: -1267.573227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.573227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.588324 (E_RNA) where: Base-Base interactions energy: -919.594 where: short stacking energy: -368.322 Base-Backbone interact. energy: -0.087 local terms energy: -349.907149 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -108.203 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1218.413322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.132167 (E_RNA) where: Base-Base interactions energy: -870.651 where: short stacking energy: -367.200 Base-Backbone interact. energy: -0.274 local terms energy: -349.206898 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1178.150361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.150361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.659789 (E_RNA) where: Base-Base interactions energy: -842.667 where: short stacking energy: -344.930 Base-Backbone interact. energy: -0.330 local terms energy: -337.662784 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -109.286 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1133.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.036217 (E_RNA) where: Base-Base interactions energy: -799.652 where: short stacking energy: -325.992 Base-Backbone interact. energy: -0.444 local terms energy: -340.940947 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1101.744603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.744603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.977206 (E_RNA) where: Base-Base interactions energy: -809.553 where: short stacking energy: -321.913 Base-Backbone interact. energy: -0.449 local terms energy: -293.974872 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -95.625 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -988.084164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.084164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.204886 (E_RNA) where: Base-Base interactions energy: -725.216 where: short stacking energy: -277.275 Base-Backbone interact. energy: 0.377 local terms energy: -268.365708 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -82.791 Dist. restrs. and SS energy: 5.121 (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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1364.511060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.511060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.685658 (E_RNA) where: Base-Base interactions energy: -965.328 where: short stacking energy: -380.943 Base-Backbone interact. energy: -2.584 local terms energy: -398.774403 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -70.897 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -118.429 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1291.423859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.423859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.724941 (E_RNA) where: Base-Base interactions energy: -910.742 where: short stacking energy: -377.508 Base-Backbone interact. energy: -1.022 local terms energy: -381.199827 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -115.183 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1281.074911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.074911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.059494 (E_RNA) where: Base-Base interactions energy: -917.766 where: short stacking energy: -383.370 Base-Backbone interact. energy: -0.001 local terms energy: -365.292237 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -113.187 Dist. restrs. and SS energy: 1.985 (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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1289.262925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.262925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.912047 (E_RNA) where: Base-Base interactions energy: -905.399 where: short stacking energy: -376.085 Base-Backbone interact. energy: -0.742 local terms energy: -384.770322 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -121.932 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1259.045788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.045788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.105956 (E_RNA) where: Base-Base interactions energy: -905.477 where: short stacking energy: -357.759 Base-Backbone interact. energy: -1.004 local terms energy: -354.624292 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -67.141 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -113.159 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1214.824199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.824199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.263081 (E_RNA) where: Base-Base interactions energy: -878.762 where: short stacking energy: -359.613 Base-Backbone interact. energy: -2.485 local terms energy: -336.016596 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -73.295 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 2.439 (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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1149.925697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.925697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.031279 (E_RNA) where: Base-Base interactions energy: -820.856 where: short stacking energy: -324.493 Base-Backbone interact. energy: 0.833 local terms energy: -338.008616 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -57.840 tors. eta vs tors. theta energy: -97.586 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1178.250224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.250224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.467176 (E_RNA) where: Base-Base interactions energy: -838.784 where: short stacking energy: -342.378 Base-Backbone interact. energy: 1.463 local terms energy: -343.146675 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -53.828 tors. eta vs tors. theta energy: -108.087 Dist. restrs. and SS energy: 2.217 (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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1090.807133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.807133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.369184 (E_RNA) where: Base-Base interactions energy: -785.596 where: short stacking energy: -321.161 Base-Backbone interact. energy: -3.801 local terms energy: -302.971743 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -96.012 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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -968.943279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.943279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.612723 (E_RNA) where: Base-Base interactions energy: -708.301 where: short stacking energy: -283.052 Base-Backbone interact. energy: -3.431 local terms energy: -266.880958 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: 9.669 (S_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: 295 Temperature: 0.900000 Total energy: -1364.028574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.028574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.016738 (E_RNA) where: Base-Base interactions energy: -970.839 where: short stacking energy: -396.760 Base-Backbone interact. energy: -1.315 local terms energy: -393.862737 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -82.365 flat angles P-C4'-P energy: -56.842 tors. eta vs tors. theta energy: -120.825 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1303.212224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.212224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.126641 (E_RNA) where: Base-Base interactions energy: -921.843 where: short stacking energy: -370.936 Base-Backbone interact. energy: -1.555 local terms energy: -381.728397 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -116.033 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1271.354693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.354693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.263779 (E_RNA) where: Base-Base interactions energy: -895.273 where: short stacking energy: -362.662 Base-Backbone interact. energy: -1.001 local terms energy: -376.989966 where: bonds (distance) C4'-P energy: -69.070 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -107.045 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1293.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.137972 (E_RNA) where: Base-Base interactions energy: -921.607 where: short stacking energy: -383.133 Base-Backbone interact. energy: -0.191 local terms energy: -373.339317 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -118.235 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1252.381197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.381197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.666304 (E_RNA) where: Base-Base interactions energy: -904.026 where: short stacking energy: -356.808 Base-Backbone interact. energy: -0.699 local terms energy: -349.941829 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -71.836 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -108.136 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1186.591775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.591775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.885625 (E_RNA) where: Base-Base interactions energy: -849.284 where: short stacking energy: -341.453 Base-Backbone interact. energy: 0.015 local terms energy: -338.616864 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -108.171 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1204.540977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.540977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.343886 (E_RNA) where: Base-Base interactions energy: -887.499 where: short stacking energy: -357.537 Base-Backbone interact. energy: -0.204 local terms energy: -319.640847 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1168.163295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.163295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.647506 (E_RNA) where: Base-Base interactions energy: -851.330 where: short stacking energy: -355.557 Base-Backbone interact. energy: 0.341 local terms energy: -319.658402 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -112.391 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1083.025370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.025370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.627469 (E_RNA) where: Base-Base interactions energy: -784.658 where: short stacking energy: -328.409 Base-Backbone interact. energy: -0.696 local terms energy: -300.273473 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -95.769 Dist. restrs. and SS energy: 2.602 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -984.678123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.678123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.997071 (E_RNA) where: Base-Base interactions energy: -729.144 where: short stacking energy: -284.230 Base-Backbone interact. energy: -0.224 local terms energy: -259.629117 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1361.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.935373 (E_RNA) where: Base-Base interactions energy: -971.346 where: short stacking energy: -388.895 Base-Backbone interact. energy: -0.870 local terms energy: -390.719105 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -74.158 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -122.215 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1321.690612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.690612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.596374 (E_RNA) where: Base-Base interactions energy: -936.172 where: short stacking energy: -391.462 Base-Backbone interact. energy: -1.559 local terms energy: -385.865026 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -70.750 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -118.687 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1287.458435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.458435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.584128 (E_RNA) where: Base-Base interactions energy: -921.727 where: short stacking energy: -371.685 Base-Backbone interact. energy: -0.254 local terms energy: -367.603621 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -77.464 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -109.660 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1274.371109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.371109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.350992 (E_RNA) where: Base-Base interactions energy: -905.747 where: short stacking energy: -381.362 Base-Backbone interact. energy: 0.183 local terms energy: -371.786799 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -116.429 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1238.431952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.431952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.317688 (E_RNA) where: Base-Base interactions energy: -880.407 where: short stacking energy: -350.503 Base-Backbone interact. energy: -0.358 local terms energy: -360.553141 where: bonds (distance) C4'-P energy: -65.248 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -110.135 Dist. restrs. and SS energy: 2.886 (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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1198.062650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.062650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.758667 (E_RNA) where: Base-Base interactions energy: -853.594 where: short stacking energy: -343.320 Base-Backbone interact. energy: -0.683 local terms energy: -345.481633 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: 1.696 (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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1209.861731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.861731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.912794 (E_RNA) where: Base-Base interactions energy: -857.207 where: short stacking energy: -340.032 Base-Backbone interact. energy: -1.376 local terms energy: -353.329404 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -107.963 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1175.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.907994 (E_RNA) where: Base-Base interactions energy: -825.638 where: short stacking energy: -318.751 Base-Backbone interact. energy: -0.639 local terms energy: -351.630323 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -49.325 tors. eta vs tors. theta energy: -100.425 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1085.142306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.142306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.732968 (E_RNA) where: Base-Base interactions energy: -783.921 where: short stacking energy: -312.552 Base-Backbone interact. energy: -0.154 local terms energy: -305.658417 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -88.383 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1044.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.779849 (E_RNA) where: Base-Base interactions energy: -762.819 where: short stacking energy: -304.315 Base-Backbone interact. energy: 7.778 local terms energy: -292.739242 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: 3.774 (S_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: 297 Temperature: 0.900000 Total energy: -1387.935137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.935137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.098042 (E_RNA) where: Base-Base interactions energy: -982.988 where: short stacking energy: -400.755 Base-Backbone interact. energy: -2.079 local terms energy: -404.030519 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -72.046 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -60.524 tors. eta vs tors. theta energy: -122.143 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1315.990378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.990378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.001714 (E_RNA) where: Base-Base interactions energy: -945.339 where: short stacking energy: -389.651 Base-Backbone interact. energy: -0.230 local terms energy: -372.432633 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -120.008 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1273.727538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.727538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.520962 (E_RNA) where: Base-Base interactions energy: -911.482 where: short stacking energy: -362.530 Base-Backbone interact. energy: -0.992 local terms energy: -364.046436 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -78.431 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -109.994 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1250.935621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.266379 (E_RNA) where: Base-Base interactions energy: -874.966 where: short stacking energy: -366.550 Base-Backbone interact. energy: 2.089 local terms energy: -379.389964 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -72.010 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -106.307 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1227.180059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.180059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.296152 (E_RNA) where: Base-Base interactions energy: -887.068 where: short stacking energy: -357.565 Base-Backbone interact. energy: -0.141 local terms energy: -342.087286 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -104.499 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1183.906698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.906698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.443676 (E_RNA) where: Base-Base interactions energy: -838.361 where: short stacking energy: -335.180 Base-Backbone interact. energy: -1.385 local terms energy: -346.698425 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -109.393 Dist. restrs. and SS energy: 2.537 (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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1181.220769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.220769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.032378 (E_RNA) where: Base-Base interactions energy: -839.720 where: short stacking energy: -316.918 Base-Backbone interact. energy: -1.674 local terms energy: -342.638765 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -104.315 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: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1129.098502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.098502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.224434 (E_RNA) where: Base-Base interactions energy: -819.291 where: short stacking energy: -338.004 Base-Backbone interact. energy: -0.451 local terms energy: -312.482236 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1089.272285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.272285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.289210 (E_RNA) where: Base-Base interactions energy: -766.823 where: short stacking energy: -291.882 Base-Backbone interact. energy: 0.720 local terms energy: -324.186547 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -102.628 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1035.232366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.232366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.304933 (E_RNA) where: Base-Base interactions energy: -743.637 where: short stacking energy: -288.678 Base-Backbone interact. energy: -2.561 local terms energy: -292.107113 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1365.647564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.647564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.264692 (E_RNA) where: Base-Base interactions energy: -973.134 where: short stacking energy: -404.627 Base-Backbone interact. energy: -0.768 local terms energy: -395.490021 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -65.219 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -122.599 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1321.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.350587 (E_RNA) where: Base-Base interactions energy: -933.309 where: short stacking energy: -390.272 Base-Backbone interact. energy: -0.856 local terms energy: -388.185351 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -74.228 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -123.769 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1285.939348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.939348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.135040 (E_RNA) where: Base-Base interactions energy: -902.777 where: short stacking energy: -365.971 Base-Backbone interact. energy: -0.326 local terms energy: -384.032223 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -77.573 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -115.229 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1250.135184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.135184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.509683 (E_RNA) where: Base-Base interactions energy: -896.661 where: short stacking energy: -370.869 Base-Backbone interact. energy: -1.758 local terms energy: -353.090747 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -107.503 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1238.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.011230 (E_RNA) where: Base-Base interactions energy: -859.827 where: short stacking energy: -348.653 Base-Backbone interact. energy: -0.677 local terms energy: -380.507099 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -75.545 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -111.864 Dist. restrs. and SS energy: 2.887 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1177.311708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.311708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.622096 (E_RNA) where: Base-Base interactions energy: -849.907 where: short stacking energy: -342.012 Base-Backbone interact. energy: -0.756 local terms energy: -328.958691 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -103.399 Dist. restrs. and SS energy: 2.310 (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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1195.337366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.337366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.850806 (E_RNA) where: Base-Base interactions energy: -868.512 where: short stacking energy: -351.220 Base-Backbone interact. energy: -1.729 local terms energy: -327.610498 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -110.300 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1160.873817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.873817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.006516 (E_RNA) where: Base-Base interactions energy: -811.046 where: short stacking energy: -347.185 Base-Backbone interact. energy: -1.257 local terms energy: -350.703104 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -78.448 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -106.090 Dist. restrs. and SS energy: 2.133 (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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1095.268079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.268079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.975759 (E_RNA) where: Base-Base interactions energy: -805.845 where: short stacking energy: -311.270 Base-Backbone interact. energy: 0.190 local terms energy: -292.320402 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -98.317 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. 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: -1026.677435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.677435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.643162 (E_RNA) where: Base-Base interactions energy: -733.888 where: short stacking energy: -282.488 Base-Backbone interact. energy: -0.742 local terms energy: -295.013701 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -81.983 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1379.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.398030 (E_RNA) where: Base-Base interactions energy: -985.683 where: short stacking energy: -397.399 Base-Backbone interact. energy: -1.548 local terms energy: -394.166172 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -121.041 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1314.741850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.741850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.711561 (E_RNA) where: Base-Base interactions energy: -939.813 where: short stacking energy: -393.809 Base-Backbone interact. energy: -0.458 local terms energy: -376.440857 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -118.290 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1266.268199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.268199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.154749 (E_RNA) where: Base-Base interactions energy: -907.141 where: short stacking energy: -361.105 Base-Backbone interact. energy: 0.450 local terms energy: -362.464056 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -58.810 tors. eta vs tors. theta energy: -103.754 Dist. restrs. and SS energy: 2.887 (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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1270.235357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.235357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.706872 (E_RNA) where: Base-Base interactions energy: -900.536 where: short stacking energy: -364.979 Base-Backbone interact. energy: -0.742 local terms energy: -371.428830 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -73.313 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -109.543 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1236.961716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.961716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.124780 (E_RNA) where: Base-Base interactions energy: -893.134 where: short stacking energy: -360.569 Base-Backbone interact. energy: -1.177 local terms energy: -344.845179 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -112.303 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1224.104844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.104844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.148418 (E_RNA) where: Base-Base interactions energy: -869.165 where: short stacking energy: -357.200 Base-Backbone interact. energy: -0.210 local terms energy: -356.773521 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -107.693 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1190.218451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.218451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.047770 (E_RNA) where: Base-Base interactions energy: -873.964 where: short stacking energy: -353.646 Base-Backbone interact. energy: -0.833 local terms energy: -317.250757 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -107.445 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1169.181613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.181613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.474124 (E_RNA) where: Base-Base interactions energy: -834.813 where: short stacking energy: -330.276 Base-Backbone interact. energy: -0.117 local terms energy: -335.543762 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1061.661260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.661260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.709089 (E_RNA) where: Base-Base interactions energy: -757.797 where: short stacking energy: -299.450 Base-Backbone interact. energy: 1.255 local terms energy: -309.166832 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -68.868 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -93.294 Dist. restrs. and SS energy: 4.048 (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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -976.856889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.856889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.666712 (E_RNA) where: Base-Base interactions energy: -702.463 where: short stacking energy: -269.663 Base-Backbone interact. energy: 0.635 local terms energy: -278.838896 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 3.810 (S_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: 300 Temperature: 0.900000 Total energy: -1376.482189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.482189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.712202 (E_RNA) where: Base-Base interactions energy: -979.552 where: short stacking energy: -400.766 Base-Backbone interact. energy: -1.135 local terms energy: -398.025168 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -116.975 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1308.015309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.015309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.141480 (E_RNA) where: Base-Base interactions energy: -917.112 where: short stacking energy: -373.592 Base-Backbone interact. energy: -0.680 local terms energy: -392.348838 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -111.387 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1275.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.122864 (E_RNA) where: Base-Base interactions energy: -916.426 where: short stacking energy: -368.967 Base-Backbone interact. energy: 0.147 local terms energy: -360.844195 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -74.905 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -103.454 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1263.187664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.187664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.129076 (E_RNA) where: Base-Base interactions energy: -900.720 where: short stacking energy: -366.147 Base-Backbone interact. energy: -0.602 local terms energy: -363.807152 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -108.814 Dist. restrs. and SS energy: 1.941 (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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1254.970063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.970063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.219800 (E_RNA) where: Base-Base interactions energy: -897.104 where: short stacking energy: -376.434 Base-Backbone interact. energy: -0.245 local terms energy: -358.871105 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -115.584 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1196.449122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.449122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.546844 (E_RNA) where: Base-Base interactions energy: -859.309 where: short stacking energy: -347.958 Base-Backbone interact. energy: -0.690 local terms energy: -337.548046 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -109.935 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1188.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.648677 (E_RNA) where: Base-Base interactions energy: -833.147 where: short stacking energy: -340.999 Base-Backbone interact. energy: -0.119 local terms energy: -356.382063 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -107.552 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1133.253950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.253950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.432460 (E_RNA) where: Base-Base interactions energy: -815.162 where: short stacking energy: -335.928 Base-Backbone interact. energy: -0.418 local terms energy: -318.852694 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -104.673 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1104.538299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.538299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.562973 (E_RNA) where: Base-Base interactions energy: -772.254 where: short stacking energy: -303.723 Base-Backbone interact. energy: -0.081 local terms energy: -333.227963 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -92.799 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -992.722457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.722457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.727198 (E_RNA) where: Base-Base interactions energy: -701.615 where: short stacking energy: -268.401 Base-Backbone interact. energy: -2.217 local terms energy: -291.895005 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 3.005 (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: 301 Temperature: 0.900000 Total energy: -1368.303350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.303350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.839338 (E_RNA) where: Base-Base interactions energy: -975.013 where: short stacking energy: -395.756 Base-Backbone interact. energy: -0.427 local terms energy: -395.399334 where: bonds (distance) C4'-P energy: -75.130 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -79.633 flat angles P-C4'-P energy: -55.141 tors. eta vs tors. theta energy: -120.525 Dist. restrs. and SS energy: 2.536 (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: 301 Temperature: 0.950000 Total energy: -1312.032571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.032571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.940623 (E_RNA) where: Base-Base interactions energy: -927.070 where: short stacking energy: -374.966 Base-Backbone interact. energy: -2.392 local terms energy: -384.478984 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -110.237 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1297.463784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.463784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.327089 (E_RNA) where: Base-Base interactions energy: -924.833 where: short stacking energy: -370.331 Base-Backbone interact. energy: 0.167 local terms energy: -375.661403 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -110.910 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1281.450527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.450527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.386033 (E_RNA) where: Base-Base interactions energy: -916.518 where: short stacking energy: -390.066 Base-Backbone interact. energy: -0.564 local terms energy: -367.304097 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -78.334 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -117.169 Dist. restrs. and SS energy: 2.936 (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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1245.293009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.293009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.521184 (E_RNA) where: Base-Base interactions energy: -893.186 where: short stacking energy: -352.604 Base-Backbone interact. energy: -0.101 local terms energy: -354.233942 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -109.559 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1225.701342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.701342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.655316 (E_RNA) where: Base-Base interactions energy: -875.080 where: short stacking energy: -341.272 Base-Backbone interact. energy: -0.550 local terms energy: -352.024770 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -105.363 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1166.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.284188 (E_RNA) where: Base-Base interactions energy: -830.116 where: short stacking energy: -334.932 Base-Backbone interact. energy: -1.249 local terms energy: -337.918682 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1143.602398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.602398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.361363 (E_RNA) where: Base-Base interactions energy: -799.757 where: short stacking energy: -317.014 Base-Backbone interact. energy: 0.618 local terms energy: -346.222849 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -73.526 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -99.212 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1089.175986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.175986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.753769 (E_RNA) where: Base-Base interactions energy: -791.010 where: short stacking energy: -315.132 Base-Backbone interact. energy: -1.538 local terms energy: -300.205782 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -93.357 Dist. restrs. and SS energy: 3.578 (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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1026.646638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.646638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.798407 (E_RNA) where: Base-Base interactions energy: -761.121 where: short stacking energy: -308.808 Base-Backbone interact. energy: 7.748 local terms energy: -279.424871 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1357.232817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.232817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.443400 (E_RNA) where: Base-Base interactions energy: -970.144 where: short stacking energy: -408.367 Base-Backbone interact. energy: -0.989 local terms energy: -388.310718 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -118.784 Dist. restrs. and SS energy: 2.211 (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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1319.870011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.870011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.723141 (E_RNA) where: Base-Base interactions energy: -926.267 where: short stacking energy: -385.899 Base-Backbone interact. energy: -2.527 local terms energy: -391.929128 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -74.129 flat angles P-C4'-P energy: -61.501 tors. eta vs tors. theta energy: -117.603 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1289.661603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.661603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.664522 (E_RNA) where: Base-Base interactions energy: -918.255 where: short stacking energy: -372.444 Base-Backbone interact. energy: -0.220 local terms energy: -373.189458 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -112.455 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1279.069069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.069069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.296360 (E_RNA) where: Base-Base interactions energy: -909.020 where: short stacking energy: -371.484 Base-Backbone interact. energy: -0.866 local terms energy: -371.410572 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -74.757 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -108.998 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1235.567609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.567609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.962264 (E_RNA) where: Base-Base interactions energy: -883.319 where: short stacking energy: -356.621 Base-Backbone interact. energy: -0.273 local terms energy: -353.370072 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -104.308 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1227.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.728317 (E_RNA) where: Base-Base interactions energy: -880.596 where: short stacking energy: -359.344 Base-Backbone interact. energy: -0.264 local terms energy: -348.868806 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 2.205 (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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1166.884591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.884591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.593659 (E_RNA) where: Base-Base interactions energy: -837.312 where: short stacking energy: -343.575 Base-Backbone interact. energy: -0.369 local terms energy: -331.912892 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -105.294 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1115.142561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.142561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.889142 (E_RNA) where: Base-Base interactions energy: -790.978 where: short stacking energy: -314.639 Base-Backbone interact. energy: -0.485 local terms energy: -326.426675 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -94.179 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1110.712933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.712933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.737985 (E_RNA) where: Base-Base interactions energy: -795.066 where: short stacking energy: -322.823 Base-Backbone interact. energy: -0.637 local terms energy: -317.035419 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -100.652 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: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1028.928303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.928303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.653588 (E_RNA) where: Base-Base interactions energy: -733.807 where: short stacking energy: -288.638 Base-Backbone interact. energy: -0.523 local terms energy: -297.323013 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -85.138 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: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1356.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.217882 (E_RNA) where: Base-Base interactions energy: -972.201 where: short stacking energy: -395.980 Base-Backbone interact. energy: -1.698 local terms energy: -384.318935 where: bonds (distance) C4'-P energy: -73.396 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -117.906 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1322.647763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.647763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.534380 (E_RNA) where: Base-Base interactions energy: -946.628 where: short stacking energy: -391.563 Base-Backbone interact. energy: -1.390 local terms energy: -376.516235 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -82.915 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -114.589 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1308.284543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.284543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.050175 (E_RNA) where: Base-Base interactions energy: -924.950 where: short stacking energy: -379.116 Base-Backbone interact. energy: -0.570 local terms energy: -384.530196 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -114.008 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1247.557638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.557638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.237050 (E_RNA) where: Base-Base interactions energy: -897.472 where: short stacking energy: -359.995 Base-Backbone interact. energy: -0.634 local terms energy: -351.130841 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -108.890 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1247.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.990196 (E_RNA) where: Base-Base interactions energy: -894.441 where: short stacking energy: -355.645 Base-Backbone interact. energy: 1.027 local terms energy: -355.576811 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -107.637 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1204.187754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.187754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.996608 (E_RNA) where: Base-Base interactions energy: -869.262 where: short stacking energy: -345.745 Base-Backbone interact. energy: -1.943 local terms energy: -335.791875 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -109.766 Dist. restrs. and SS energy: 2.809 (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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1140.796174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.796174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.825765 (E_RNA) where: Base-Base interactions energy: -815.091 where: short stacking energy: -326.043 Base-Backbone interact. energy: -1.041 local terms energy: -327.694454 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1134.783412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.783412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.239352 (E_RNA) where: Base-Base interactions energy: -826.226 where: short stacking energy: -333.943 Base-Backbone interact. energy: -1.226 local terms energy: -308.786684 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -104.413 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1117.745655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.745655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.905212 (E_RNA) where: Base-Base interactions energy: -791.573 where: short stacking energy: -304.112 Base-Backbone interact. energy: -0.532 local terms energy: -328.800153 where: bonds (distance) C4'-P energy: -66.395 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -93.502 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -971.506570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.506570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.940080 (E_RNA) where: Base-Base interactions energy: -677.602 where: short stacking energy: -279.401 Base-Backbone interact. energy: 7.849 local terms energy: -306.187352 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 4.434 (S_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: 304 Temperature: 0.900000 Total energy: -1351.795285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.795285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.196523 (E_RNA) where: Base-Base interactions energy: -975.345 where: short stacking energy: -396.869 Base-Backbone interact. energy: 2.631 local terms energy: -381.481982 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -118.366 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1316.672354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.672354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.346034 (E_RNA) where: Base-Base interactions energy: -935.307 where: short stacking energy: -389.629 Base-Backbone interact. energy: -0.408 local terms energy: -382.630631 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -119.333 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1282.893745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.893745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.331000 (E_RNA) where: Base-Base interactions energy: -906.328 where: short stacking energy: -375.259 Base-Backbone interact. energy: -0.258 local terms energy: -377.745465 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -118.306 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1260.825041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.825041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.437522 (E_RNA) where: Base-Base interactions energy: -899.378 where: short stacking energy: -361.011 Base-Backbone interact. energy: -0.778 local terms energy: -362.282328 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -107.213 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: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1250.689504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.689504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.239077 (E_RNA) where: Base-Base interactions energy: -882.797 where: short stacking energy: -357.882 Base-Backbone interact. energy: 0.690 local terms energy: -371.132124 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -110.809 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1200.428445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.428445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.581150 (E_RNA) where: Base-Base interactions energy: -868.562 where: short stacking energy: -338.184 Base-Backbone interact. energy: -0.503 local terms energy: -334.587408 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -96.172 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1148.608461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.608461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.718567 (E_RNA) where: Base-Base interactions energy: -823.031 where: short stacking energy: -347.430 Base-Backbone interact. energy: -0.781 local terms energy: -327.905865 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -98.620 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1139.143727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.143727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.961088 (E_RNA) where: Base-Base interactions energy: -807.259 where: short stacking energy: -307.579 Base-Backbone interact. energy: -0.087 local terms energy: -334.615865 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -69.840 flat angles C4'-P-C4' energy: -72.257 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -98.795 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1082.616772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.616772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.957928 (E_RNA) where: Base-Base interactions energy: -783.320 where: short stacking energy: -310.590 Base-Backbone interact. energy: -0.146 local terms energy: -300.491362 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -93.653 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1001.398784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.398784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.183517 (E_RNA) where: Base-Base interactions energy: -724.689 where: short stacking energy: -282.264 Base-Backbone interact. energy: 0.344 local terms energy: -278.839113 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -48.886 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1338.694888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.694888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.862610 (E_RNA) where: Base-Base interactions energy: -962.619 where: short stacking energy: -381.974 Base-Backbone interact. energy: -1.396 local terms energy: -376.847675 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -79.307 flat angles P-C4'-P energy: -60.119 tors. eta vs tors. theta energy: -109.602 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1303.506408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.506408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.047780 (E_RNA) where: Base-Base interactions energy: -923.835 where: short stacking energy: -385.203 Base-Backbone interact. energy: -0.796 local terms energy: -380.417424 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -65.794 flat angles C4'-P-C4' energy: -73.843 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -115.033 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1294.417227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.417227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.123949 (E_RNA) where: Base-Base interactions energy: -923.067 where: short stacking energy: -372.395 Base-Backbone interact. energy: -2.041 local terms energy: -371.015983 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -76.257 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -111.683 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1252.560766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.560766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.027660 (E_RNA) where: Base-Base interactions energy: -894.343 where: short stacking energy: -368.054 Base-Backbone interact. energy: -0.891 local terms energy: -358.794020 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -112.562 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1230.674523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.674523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.175377 (E_RNA) where: Base-Base interactions energy: -880.662 where: short stacking energy: -360.293 Base-Backbone interact. energy: -0.726 local terms energy: -351.028679 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -106.599 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1172.482773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.482773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.700581 (E_RNA) where: Base-Base interactions energy: -855.945 where: short stacking energy: -331.154 Base-Backbone interact. energy: -0.641 local terms energy: -318.115002 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -97.415 Dist. restrs. and SS energy: 2.218 (S_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: 305 Temperature: 1.200000 Total energy: -1185.490868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.490868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.570998 (E_RNA) where: Base-Base interactions energy: -852.149 where: short stacking energy: -330.397 Base-Backbone interact. energy: -0.496 local terms energy: -335.926420 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1124.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.974664 (E_RNA) where: Base-Base interactions energy: -803.883 where: short stacking energy: -317.998 Base-Backbone interact. energy: -1.360 local terms energy: -320.731321 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -87.656 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1078.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.867674 (E_RNA) where: Base-Base interactions energy: -774.059 where: short stacking energy: -311.353 Base-Backbone interact. energy: 0.233 local terms energy: -307.042237 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -89.085 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1011.673773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.673773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.006370 (E_RNA) where: Base-Base interactions energy: -716.076 where: short stacking energy: -269.785 Base-Backbone interact. energy: 4.264 local terms energy: -302.194627 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -82.455 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1346.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.393142 (E_RNA) where: Base-Base interactions energy: -951.189 where: short stacking energy: -393.659 Base-Backbone interact. energy: -1.768 local terms energy: -396.436486 where: bonds (distance) C4'-P energy: -73.683 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -85.122 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -119.450 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1295.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.847144 (E_RNA) where: Base-Base interactions energy: -935.196 where: short stacking energy: -373.795 Base-Backbone interact. energy: -1.143 local terms energy: -361.508169 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -57.389 tors. eta vs tors. theta energy: -110.587 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: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1282.963904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.963904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.189253 (E_RNA) where: Base-Base interactions energy: -923.590 where: short stacking energy: -363.286 Base-Backbone interact. energy: -1.568 local terms energy: -360.031197 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -107.852 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1269.518904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.518904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.894749 (E_RNA) where: Base-Base interactions energy: -901.072 where: short stacking energy: -365.871 Base-Backbone interact. energy: -0.296 local terms energy: -370.525982 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -77.432 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -115.947 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1227.395674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.395674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.829880 (E_RNA) where: Base-Base interactions energy: -893.005 where: short stacking energy: -370.496 Base-Backbone interact. energy: 0.115 local terms energy: -337.359613 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -112.721 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1218.384139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.658387 (E_RNA) where: Base-Base interactions energy: -858.437 where: short stacking energy: -352.585 Base-Backbone interact. energy: -0.805 local terms energy: -360.415943 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -106.905 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: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1200.464888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.464888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.340313 (E_RNA) where: Base-Base interactions energy: -860.398 where: short stacking energy: -325.899 Base-Backbone interact. energy: -0.494 local terms energy: -341.447972 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -103.396 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1139.930976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.930976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.899642 (E_RNA) where: Base-Base interactions energy: -828.873 where: short stacking energy: -322.504 Base-Backbone interact. energy: 3.026 local terms energy: -316.052201 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -103.871 Dist. restrs. and SS energy: 1.969 (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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1087.455025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.455025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.179936 (E_RNA) where: Base-Base interactions energy: -780.801 where: short stacking energy: -319.688 Base-Backbone interact. energy: -0.623 local terms energy: -308.755307 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -93.087 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -975.063284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.063284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.150972 (E_RNA) where: Base-Base interactions energy: -715.233 where: short stacking energy: -288.841 Base-Backbone interact. energy: -1.602 local terms energy: -265.315166 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1353.749097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.749097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.377867 (E_RNA) where: Base-Base interactions energy: -961.801 where: short stacking energy: -391.769 Base-Backbone interact. energy: -1.318 local terms energy: -392.259040 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -78.934 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -118.954 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1321.855362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.855362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.647100 (E_RNA) where: Base-Base interactions energy: -939.478 where: short stacking energy: -380.086 Base-Backbone interact. energy: -0.116 local terms energy: -384.087639 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -64.331 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -63.792 tors. eta vs tors. theta energy: -116.896 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1303.887831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.887831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.200117 (E_RNA) where: Base-Base interactions energy: -930.367 where: short stacking energy: -378.060 Base-Backbone interact. energy: -0.551 local terms energy: -375.281692 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -60.801 tors. eta vs tors. theta energy: -115.740 Dist. restrs. and SS energy: 2.312 (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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1276.991376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.991376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.618627 (E_RNA) where: Base-Base interactions energy: -915.234 where: short stacking energy: -373.316 Base-Backbone interact. energy: -0.806 local terms energy: -363.578508 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -76.587 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -105.697 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1235.127776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.127776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.004718 (E_RNA) where: Base-Base interactions energy: -881.141 where: short stacking energy: -369.973 Base-Backbone interact. energy: -0.370 local terms energy: -355.493414 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -114.369 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1215.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.330988 (E_RNA) where: Base-Base interactions energy: -876.392 where: short stacking energy: -340.148 Base-Backbone interact. energy: -2.512 local terms energy: -337.427802 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -103.652 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1156.379651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.379651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.653437 (E_RNA) where: Base-Base interactions energy: -841.868 where: short stacking energy: -330.864 Base-Backbone interact. energy: -0.935 local terms energy: -315.850591 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -97.718 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1139.152750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.152750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.573155 (E_RNA) where: Base-Base interactions energy: -796.008 where: short stacking energy: -319.306 Base-Backbone interact. energy: -0.467 local terms energy: -344.097787 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1095.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.373561 (E_RNA) where: Base-Base interactions energy: -782.841 where: short stacking energy: -301.230 Base-Backbone interact. energy: 1.352 local terms energy: -315.884720 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -98.085 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -999.433474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.433474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.744821 (E_RNA) where: Base-Base interactions energy: -692.340 where: short stacking energy: -279.403 Base-Backbone interact. energy: 1.284 local terms energy: -311.689753 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1354.953529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.953529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.423013 (E_RNA) where: Base-Base interactions energy: -970.731 where: short stacking energy: -393.061 Base-Backbone interact. energy: -1.625 local terms energy: -385.067114 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -116.667 Dist. restrs. and SS energy: 2.469 (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: 308 Temperature: 0.950000 Total energy: -1313.725717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.725717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.678661 (E_RNA) where: Base-Base interactions energy: -915.392 where: short stacking energy: -382.446 Base-Backbone interact. energy: -0.333 local terms energy: -401.958473 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -79.511 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -62.910 tors. eta vs tors. theta energy: -116.868 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1285.354762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.354762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.215716 (E_RNA) where: Base-Base interactions energy: -913.376 where: short stacking energy: -368.755 Base-Backbone interact. energy: -0.205 local terms energy: -373.635391 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -114.394 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1256.031539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.031539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.633332 (E_RNA) where: Base-Base interactions energy: -907.382 where: short stacking energy: -369.070 Base-Backbone interact. energy: 1.357 local terms energy: -351.607706 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -75.776 flat angles P-C4'-P energy: -53.615 tors. eta vs tors. theta energy: -111.668 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1237.715551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.715551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.789558 (E_RNA) where: Base-Base interactions energy: -884.389 where: short stacking energy: -356.572 Base-Backbone interact. energy: -0.452 local terms energy: -354.948101 where: bonds (distance) C4'-P energy: -63.622 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -109.702 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1216.168575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.168575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.219854 (E_RNA) where: Base-Base interactions energy: -875.153 where: short stacking energy: -351.564 Base-Backbone interact. energy: -0.286 local terms energy: -342.780764 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -109.304 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1168.461076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.461076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.989592 (E_RNA) where: Base-Base interactions energy: -823.466 where: short stacking energy: -339.077 Base-Backbone interact. energy: -0.958 local terms energy: -347.565356 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -79.309 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -104.156 Dist. restrs. and SS energy: 3.529 (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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1135.329183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.348034 (E_RNA) where: Base-Base interactions energy: -812.995 where: short stacking energy: -317.844 Base-Backbone interact. energy: 0.880 local terms energy: -327.233530 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -95.574 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1122.877436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.877436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.336267 (E_RNA) where: Base-Base interactions energy: -802.434 where: short stacking energy: -308.972 Base-Backbone interact. energy: -1.506 local terms energy: -320.396352 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -93.465 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -999.038107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.038107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.879878 (E_RNA) where: Base-Base interactions energy: -741.467 where: short stacking energy: -288.408 Base-Backbone interact. energy: 1.060 local terms energy: -261.472790 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: 2.842 (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: 309 Temperature: 0.900000 Total energy: -1348.447930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.447930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.784930 (E_RNA) where: Base-Base interactions energy: -965.349 where: short stacking energy: -397.942 Base-Backbone interact. energy: -0.271 local terms energy: -385.164733 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -65.907 flat angles C4'-P-C4' energy: -81.272 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -115.956 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1305.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.372747 (E_RNA) where: Base-Base interactions energy: -927.166 where: short stacking energy: -390.678 Base-Backbone interact. energy: -0.552 local terms energy: -378.655398 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -78.794 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -115.856 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1286.862189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.862189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.477772 (E_RNA) where: Base-Base interactions energy: -909.965 where: short stacking energy: -379.354 Base-Backbone interact. energy: -0.652 local terms energy: -377.860049 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -115.262 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1253.909914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.909914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.065233 (E_RNA) where: Base-Base interactions energy: -896.913 where: short stacking energy: -353.361 Base-Backbone interact. energy: -0.772 local terms energy: -359.866054 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -110.317 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1229.128710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.128710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.511035 (E_RNA) where: Base-Base interactions energy: -874.319 where: short stacking energy: -347.413 Base-Backbone interact. energy: -1.734 local terms energy: -355.457460 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -107.327 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1222.326049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.326049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.268590 (E_RNA) where: Base-Base interactions energy: -890.767 where: short stacking energy: -357.177 Base-Backbone interact. energy: -0.820 local terms energy: -334.934433 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -48.350 tors. eta vs tors. theta energy: -109.663 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1189.208204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.208204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.863556 (E_RNA) where: Base-Base interactions energy: -859.474 where: short stacking energy: -336.643 Base-Backbone interact. energy: -1.198 local terms energy: -331.191068 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -109.819 Dist. restrs. and SS energy: 2.655 (S_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: 309 Temperature: 1.250000 Total energy: -1139.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.753307 (E_RNA) where: Base-Base interactions energy: -821.090 where: short stacking energy: -335.074 Base-Backbone interact. energy: -0.275 local terms energy: -320.387755 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -73.979 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1125.461125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.461125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.907178 (E_RNA) where: Base-Base interactions energy: -806.128 where: short stacking energy: -321.458 Base-Backbone interact. energy: -0.260 local terms energy: -321.519667 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -100.235 Dist. restrs. and SS energy: 2.446 (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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1006.944347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.944347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.118429 (E_RNA) where: Base-Base interactions energy: -713.276 where: short stacking energy: -274.122 Base-Backbone interact. energy: 1.038 local terms energy: -299.880741 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -78.035 Dist. restrs. and SS energy: 5.174 (S_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: 310 Temperature: 0.900000 Total energy: -1358.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.795519 (E_RNA) where: Base-Base interactions energy: -976.369 where: short stacking energy: -394.184 Base-Backbone interact. energy: -0.645 local terms energy: -382.781273 where: bonds (distance) C4'-P energy: -68.898 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -117.665 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1318.600902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.600902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.827637 (E_RNA) where: Base-Base interactions energy: -935.435 where: short stacking energy: -382.923 Base-Backbone interact. energy: -0.142 local terms energy: -385.250700 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -81.423 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -114.140 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1282.260932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.260932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.278426 (E_RNA) where: Base-Base interactions energy: -931.512 where: short stacking energy: -383.036 Base-Backbone interact. energy: -0.548 local terms energy: -352.218750 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -110.915 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1265.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.566906 (E_RNA) where: Base-Base interactions energy: -899.228 where: short stacking energy: -357.558 Base-Backbone interact. energy: -0.659 local terms energy: -367.679291 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -111.474 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1247.988820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.988820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.200511 (E_RNA) where: Base-Base interactions energy: -884.970 where: short stacking energy: -372.870 Base-Backbone interact. energy: -0.822 local terms energy: -364.408619 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -74.320 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -112.115 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1243.713341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.713341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.722756 (E_RNA) where: Base-Base interactions energy: -888.372 where: short stacking energy: -353.901 Base-Backbone interact. energy: -0.990 local terms energy: -356.360397 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -70.018 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -112.426 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1180.589850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.589850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.364863 (E_RNA) where: Base-Base interactions energy: -834.503 where: short stacking energy: -338.747 Base-Backbone interact. energy: -0.160 local terms energy: -347.701885 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -97.876 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1170.426963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.426963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.229149 (E_RNA) where: Base-Base interactions energy: -846.791 where: short stacking energy: -338.950 Base-Backbone interact. energy: -1.781 local terms energy: -323.657824 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -91.495 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1006.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.039222 (E_RNA) where: Base-Base interactions energy: -723.315 where: short stacking energy: -297.889 Base-Backbone interact. energy: 0.026 local terms energy: -286.750320 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: 3.651 (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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1090.256280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.256280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.645824 (E_RNA) where: Base-Base interactions energy: -793.510 where: short stacking energy: -319.499 Base-Backbone interact. energy: -2.075 local terms energy: -297.060649 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -99.759 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1358.659665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.659665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.936812 (E_RNA) where: Base-Base interactions energy: -971.538 where: short stacking energy: -396.011 Base-Backbone interact. energy: 0.933 local terms energy: -390.331098 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -121.618 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1315.291045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.291045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.105767 (E_RNA) where: Base-Base interactions energy: -940.599 where: short stacking energy: -385.969 Base-Backbone interact. energy: -1.378 local terms energy: -375.128648 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -81.447 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -114.304 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1274.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.523736 (E_RNA) where: Base-Base interactions energy: -930.912 where: short stacking energy: -362.639 Base-Backbone interact. energy: 4.725 local terms energy: -349.336974 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -107.443 Dist. restrs. and SS energy: 1.511 (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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1259.907222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.907222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.652063 (E_RNA) where: Base-Base interactions energy: -916.773 where: short stacking energy: -379.574 Base-Backbone interact. energy: -0.212 local terms energy: -344.667201 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -66.159 flat angles C4'-P-C4' energy: -71.116 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -114.275 Dist. restrs. and SS energy: 1.745 (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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1230.561773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.561773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.694384 (E_RNA) where: Base-Base interactions energy: -883.887 where: short stacking energy: -357.251 Base-Backbone interact. energy: -0.073 local terms energy: -350.734304 where: bonds (distance) C4'-P energy: -69.651 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -108.962 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1199.837703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.837703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.602445 (E_RNA) where: Base-Base interactions energy: -858.689 where: short stacking energy: -362.700 Base-Backbone interact. energy: -0.076 local terms energy: -342.837360 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -110.884 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. 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: -1191.749569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.749569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.411110 (E_RNA) where: Base-Base interactions energy: -849.484 where: short stacking energy: -335.442 Base-Backbone interact. energy: -0.281 local terms energy: -344.646622 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -106.378 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1109.272263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.272263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.723807 (E_RNA) where: Base-Base interactions energy: -804.446 where: short stacking energy: -314.436 Base-Backbone interact. energy: 2.544 local terms energy: -309.822007 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -97.138 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1064.996273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.996273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.202728 (E_RNA) where: Base-Base interactions energy: -768.875 where: short stacking energy: -303.910 Base-Backbone interact. energy: -1.212 local terms energy: -297.116572 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: 2.206 (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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1132.569770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.569770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.469433 (E_RNA) where: Base-Base interactions energy: -803.554 where: short stacking energy: -316.764 Base-Backbone interact. energy: 0.024 local terms energy: -332.711467 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -100.619 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1345.087106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.087106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.897185 (E_RNA) where: Base-Base interactions energy: -948.391 where: short stacking energy: -393.480 Base-Backbone interact. energy: -1.251 local terms energy: -397.254867 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -71.511 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -119.318 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1345.123746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.123746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.537083 (E_RNA) where: Base-Base interactions energy: -954.047 where: short stacking energy: -380.606 Base-Backbone interact. energy: -1.187 local terms energy: -392.302264 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -82.124 flat angles P-C4'-P energy: -58.905 tors. eta vs tors. theta energy: -118.472 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1315.738075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.738075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.765827 (E_RNA) where: Base-Base interactions energy: -938.427 where: short stacking energy: -381.426 Base-Backbone interact. energy: 0.704 local terms energy: -380.042396 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -115.483 Dist. restrs. and SS energy: 2.028 (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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1267.738365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.738365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.818865 (E_RNA) where: Base-Base interactions energy: -920.444 where: short stacking energy: -374.080 Base-Backbone interact. energy: 0.133 local terms energy: -351.507999 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -109.194 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. 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: -1228.697416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.697416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.248195 (E_RNA) where: Base-Base interactions energy: -879.214 where: short stacking energy: -352.406 Base-Backbone interact. energy: -0.102 local terms energy: -351.931768 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -107.575 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1191.689928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.689928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.169116 (E_RNA) where: Base-Base interactions energy: -855.270 where: short stacking energy: -359.036 Base-Backbone interact. energy: 0.136 local terms energy: -340.493995 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -103.791 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1192.681922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.681922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.741414 (E_RNA) where: Base-Base interactions energy: -867.878 where: short stacking energy: -342.312 Base-Backbone interact. energy: -0.887 local terms energy: -326.976197 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -101.641 Dist. restrs. and SS energy: 3.059 (S_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: -1106.285477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.285477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.864245 (E_RNA) where: Base-Base interactions energy: -780.817 where: short stacking energy: -311.241 Base-Backbone interact. energy: -1.678 local terms energy: -325.368442 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -96.665 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1137.155101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.155101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.629203 (E_RNA) where: Base-Base interactions energy: -824.149 where: short stacking energy: -312.408 Base-Backbone interact. energy: -1.176 local terms energy: -314.304089 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -101.463 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -977.561138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.561138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.391872 (E_RNA) where: Base-Base interactions energy: -703.857 where: short stacking energy: -281.360 Base-Backbone interact. energy: -0.776 local terms energy: -279.759378 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1345.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.509130 (E_RNA) where: Base-Base interactions energy: -945.056 where: short stacking energy: -394.441 Base-Backbone interact. energy: -1.692 local terms energy: -400.761190 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -119.086 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1325.359607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.359607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.905844 (E_RNA) where: Base-Base interactions energy: -956.196 where: short stacking energy: -378.511 Base-Backbone interact. energy: -1.072 local terms energy: -369.637458 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -113.951 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1288.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.440660 (E_RNA) where: Base-Base interactions energy: -925.238 where: short stacking energy: -360.476 Base-Backbone interact. energy: -0.424 local terms energy: -364.779020 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -55.077 tors. eta vs tors. theta energy: -107.006 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1276.115086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.115086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.703088 (E_RNA) where: Base-Base interactions energy: -924.560 where: short stacking energy: -376.608 Base-Backbone interact. energy: 0.485 local terms energy: -356.628814 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -114.162 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1245.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.296762 (E_RNA) where: Base-Base interactions energy: -895.000 where: short stacking energy: -374.751 Base-Backbone interact. energy: -0.125 local terms energy: -353.171436 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -62.814 flat angles C4'-P-C4' energy: -70.993 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -112.881 Dist. restrs. and SS energy: 2.955 (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: 313 Temperature: 1.150000 Total energy: -1249.664753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.664753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.731936 (E_RNA) where: Base-Base interactions energy: -907.974 where: short stacking energy: -367.871 Base-Backbone interact. energy: -0.602 local terms energy: -343.156383 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -114.622 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1151.811432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.811432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.320094 (E_RNA) where: Base-Base interactions energy: -816.707 where: short stacking energy: -328.854 Base-Backbone interact. energy: -0.600 local terms energy: -337.013927 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -100.878 Dist. restrs. and SS energy: 2.509 (S_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: 313 Temperature: 1.250000 Total energy: -1149.939435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.939435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.064110 (E_RNA) where: Base-Base interactions energy: -840.947 where: short stacking energy: -335.912 Base-Backbone interact. energy: 0.720 local terms energy: -311.836492 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -100.131 Dist. restrs. and SS energy: 2.125 (S_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: 313 Temperature: 1.300000 Total energy: -1100.153311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.153311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.966261 (E_RNA) where: Base-Base interactions energy: -794.531 where: short stacking energy: -308.561 Base-Backbone interact. energy: -0.718 local terms energy: -308.241242 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -99.368 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -987.683304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.683304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.295603 (E_RNA) where: Base-Base interactions energy: -719.970 where: short stacking energy: -277.663 Base-Backbone interact. energy: -2.636 local terms energy: -270.689215 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 5.612 (S_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: 314 Temperature: 0.900000 Total energy: -1365.210499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.210499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.890777 (E_RNA) where: Base-Base interactions energy: -990.329 where: short stacking energy: -410.325 Base-Backbone interact. energy: -0.291 local terms energy: -376.270690 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -122.189 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1311.518170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.518170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.515342 (E_RNA) where: Base-Base interactions energy: -936.020 where: short stacking energy: -389.871 Base-Backbone interact. energy: 1.448 local terms energy: -378.943838 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -115.711 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1292.600635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.600635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.504498 (E_RNA) where: Base-Base interactions energy: -930.029 where: short stacking energy: -376.420 Base-Backbone interact. energy: 3.882 local terms energy: -368.357792 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -107.131 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1258.346193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.346193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.352928 (E_RNA) where: Base-Base interactions energy: -877.258 where: short stacking energy: -371.285 Base-Backbone interact. energy: -1.311 local terms energy: -383.784189 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -60.678 tors. eta vs tors. theta energy: -104.911 Dist. restrs. and SS energy: 4.007 (S_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: 314 Temperature: 1.100000 Total energy: -1237.937529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.937529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.249723 (E_RNA) where: Base-Base interactions energy: -891.235 where: short stacking energy: -367.380 Base-Backbone interact. energy: -0.152 local terms energy: -351.863017 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -112.898 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1238.761720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.761720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.552281 (E_RNA) where: Base-Base interactions energy: -881.058 where: short stacking energy: -365.256 Base-Backbone interact. energy: -0.578 local terms energy: -358.915472 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -82.732 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -107.854 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1184.852496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.852496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.920601 (E_RNA) where: Base-Base interactions energy: -846.412 where: short stacking energy: -343.641 Base-Backbone interact. energy: -1.152 local terms energy: -339.357017 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -108.715 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1125.337320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.337320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.627287 (E_RNA) where: Base-Base interactions energy: -806.143 where: short stacking energy: -316.666 Base-Backbone interact. energy: -0.224 local terms energy: -321.259836 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -94.628 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1100.237288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.237288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.290813 (E_RNA) where: Base-Base interactions energy: -791.439 where: short stacking energy: -322.590 Base-Backbone interact. energy: 0.587 local terms energy: -312.438861 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -95.476 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1013.159678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.159678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.508410 (E_RNA) where: Base-Base interactions energy: -744.570 where: short stacking energy: -288.511 Base-Backbone interact. energy: -0.775 local terms energy: -270.163766 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -78.795 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1357.462866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.462866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.347299 (E_RNA) where: Base-Base interactions energy: -972.254 where: short stacking energy: -380.948 Base-Backbone interact. energy: -0.213 local terms energy: -387.487559 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -114.648 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1310.105767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.105767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.024166 (E_RNA) where: Base-Base interactions energy: -938.186 where: short stacking energy: -381.343 Base-Backbone interact. energy: -1.912 local terms energy: -371.925753 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -113.621 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1302.293941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.126041 (E_RNA) where: Base-Base interactions energy: -944.611 where: short stacking energy: -389.214 Base-Backbone interact. energy: -1.025 local terms energy: -358.490430 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -75.921 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -114.040 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1269.958143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.958143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.716094 (E_RNA) where: Base-Base interactions energy: -913.067 where: short stacking energy: -381.071 Base-Backbone interact. energy: 2.133 local terms energy: -360.782046 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -79.173 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -113.722 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1233.745229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.745229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.836859 (E_RNA) where: Base-Base interactions energy: -883.549 where: short stacking energy: -365.445 Base-Backbone interact. energy: -0.642 local terms energy: -355.645551 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -53.670 tors. eta vs tors. theta energy: -106.773 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1221.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.043731 (E_RNA) where: Base-Base interactions energy: -877.128 where: short stacking energy: -345.989 Base-Backbone interact. energy: -0.290 local terms energy: -345.625975 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -108.550 Dist. restrs. and SS energy: 1.662 (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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1153.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.815297 (E_RNA) where: Base-Base interactions energy: -821.114 where: short stacking energy: -325.464 Base-Backbone interact. energy: -0.243 local terms energy: -333.458117 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -75.368 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1121.035103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.035103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.125774 (E_RNA) where: Base-Base interactions energy: -789.061 where: short stacking energy: -310.704 Base-Backbone interact. energy: -1.010 local terms energy: -333.055060 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1129.341321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.341321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.141984 (E_RNA) where: Base-Base interactions energy: -825.039 where: short stacking energy: -325.676 Base-Backbone interact. energy: 0.766 local terms energy: -306.868528 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -103.932 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1039.535274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.535274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.697772 (E_RNA) where: Base-Base interactions energy: -749.096 where: short stacking energy: -283.433 Base-Backbone interact. energy: 1.691 local terms energy: -294.292052 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 2.162 (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: 316 Temperature: 0.900000 Total energy: -1341.236884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.236884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.929363 (E_RNA) where: Base-Base interactions energy: -952.972 where: short stacking energy: -387.667 Base-Backbone interact. energy: -1.208 local terms energy: -388.749279 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -114.317 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1328.295750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.375429 (E_RNA) where: Base-Base interactions energy: -927.643 where: short stacking energy: -390.513 Base-Backbone interact. energy: 0.006 local terms energy: -402.738773 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -65.361 tors. eta vs tors. theta energy: -119.196 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1272.686893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.686893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.862632 (E_RNA) where: Base-Base interactions energy: -919.702 where: short stacking energy: -368.230 Base-Backbone interact. energy: 0.296 local terms energy: -354.457350 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -108.633 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1300.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.914932 (E_RNA) where: Base-Base interactions energy: -923.996 where: short stacking energy: -363.762 Base-Backbone interact. energy: -1.302 local terms energy: -377.616796 where: bonds (distance) C4'-P energy: -67.160 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -111.644 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1223.160571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.160571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.994358 (E_RNA) where: Base-Base interactions energy: -879.188 where: short stacking energy: -358.093 Base-Backbone interact. energy: -0.811 local terms energy: -345.995767 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -111.482 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1211.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.479700 (E_RNA) where: Base-Base interactions energy: -864.610 where: short stacking energy: -351.045 Base-Backbone interact. energy: -1.514 local terms energy: -350.356400 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -104.383 Dist. restrs. and SS energy: 4.512 (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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1173.116188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.116188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.416458 (E_RNA) where: Base-Base interactions energy: -834.793 where: short stacking energy: -334.117 Base-Backbone interact. energy: -0.953 local terms energy: -339.670405 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -103.074 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1124.312770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.312770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.185449 (E_RNA) where: Base-Base interactions energy: -802.059 where: short stacking energy: -320.780 Base-Backbone interact. energy: -0.981 local terms energy: -322.145669 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -94.788 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1034.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.742863 (E_RNA) where: Base-Base interactions energy: -738.384 where: short stacking energy: -289.474 Base-Backbone interact. energy: 0.550 local terms energy: -299.908886 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -77.773 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1071.740508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.740508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.693194 (E_RNA) where: Base-Base interactions energy: -774.454 where: short stacking energy: -302.411 Base-Backbone interact. energy: -0.473 local terms energy: -301.765553 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -98.370 Dist. restrs. and SS energy: 4.953 (S_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: 317 Temperature: 0.900000 Total energy: -1345.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.917829 (E_RNA) where: Base-Base interactions energy: -958.067 where: short stacking energy: -395.929 Base-Backbone interact. energy: -0.029 local terms energy: -388.821859 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -70.692 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -120.240 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1293.013763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.013763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.603666 (E_RNA) where: Base-Base interactions energy: -922.116 where: short stacking energy: -382.645 Base-Backbone interact. energy: -0.774 local terms energy: -371.713434 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -116.199 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1281.473750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.473750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.097009 (E_RNA) where: Base-Base interactions energy: -914.457 where: short stacking energy: -379.210 Base-Backbone interact. energy: -0.554 local terms energy: -368.085953 where: bonds (distance) C4'-P energy: -70.512 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -77.277 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -117.052 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1271.290080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.290080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.984019 (E_RNA) where: Base-Base interactions energy: -909.315 where: short stacking energy: -365.706 Base-Backbone interact. energy: -0.959 local terms energy: -362.710548 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -56.968 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1220.848488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.848488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.465261 (E_RNA) where: Base-Base interactions energy: -863.879 where: short stacking energy: -344.901 Base-Backbone interact. energy: 1.407 local terms energy: -359.994013 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -71.250 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -53.119 tors. eta vs tors. theta energy: -111.064 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1196.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.166173 (E_RNA) where: Base-Base interactions energy: -862.928 where: short stacking energy: -344.691 Base-Backbone interact. energy: -0.203 local terms energy: -336.034677 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -103.417 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1149.018273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.018273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.174266 (E_RNA) where: Base-Base interactions energy: -823.603 where: short stacking energy: -345.997 Base-Backbone interact. energy: 3.132 local terms energy: -330.703767 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: 2.156 (S_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: 317 Temperature: 1.250000 Total energy: -1157.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.830117 (E_RNA) where: Base-Base interactions energy: -821.975 where: short stacking energy: -340.071 Base-Backbone interact. energy: -1.846 local terms energy: -335.009153 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -102.488 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1024.170306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.170306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.194348 (E_RNA) where: Base-Base interactions energy: -751.376 where: short stacking energy: -296.302 Base-Backbone interact. energy: 0.166 local terms energy: -278.983772 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -79.571 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1047.552047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.552047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.043599 (E_RNA) where: Base-Base interactions energy: -735.642 where: short stacking energy: -288.972 Base-Backbone interact. energy: -0.869 local terms energy: -312.533073 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -87.921 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1344.762612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.762612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.976106 (E_RNA) where: Base-Base interactions energy: -936.387 where: short stacking energy: -389.643 Base-Backbone interact. energy: -1.549 local terms energy: -409.040138 where: bonds (distance) C4'-P energy: -69.587 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -80.923 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -122.569 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1304.949872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.949872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.458831 (E_RNA) where: Base-Base interactions energy: -940.290 where: short stacking energy: -382.182 Base-Backbone interact. energy: -2.191 local terms energy: -363.977601 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -110.353 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1293.895767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.895767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.971596 (E_RNA) where: Base-Base interactions energy: -920.213 where: short stacking energy: -355.944 Base-Backbone interact. energy: -2.250 local terms energy: -374.508968 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -113.109 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1241.321077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.321077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.995275 (E_RNA) where: Base-Base interactions energy: -889.238 where: short stacking energy: -364.513 Base-Backbone interact. energy: -2.996 local terms energy: -351.760697 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -108.849 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1255.592450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.592450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.708055 (E_RNA) where: Base-Base interactions energy: -898.229 where: short stacking energy: -376.577 Base-Backbone interact. energy: 1.054 local terms energy: -360.532760 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -77.303 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -112.733 Dist. restrs. and SS energy: 2.116 (S_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: 318 Temperature: 1.150000 Total energy: -1219.632579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.632579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.927833 (E_RNA) where: Base-Base interactions energy: -870.540 where: short stacking energy: -345.642 Base-Backbone interact. energy: 0.524 local terms energy: -351.911799 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -108.094 Dist. restrs. and SS energy: 2.295 (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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1147.290584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.290584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.486839 (E_RNA) where: Base-Base interactions energy: -836.592 where: short stacking energy: -333.671 Base-Backbone interact. energy: -0.926 local terms energy: -311.969047 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -99.829 Dist. restrs. and SS energy: 2.196 (S_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: 318 Temperature: 1.250000 Total energy: -1117.481699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.481699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.352806 (E_RNA) where: Base-Base interactions energy: -793.104 where: short stacking energy: -325.557 Base-Backbone interact. energy: -0.108 local terms energy: -325.140774 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -90.155 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1026.276378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.276378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.831822 (E_RNA) where: Base-Base interactions energy: -746.610 where: short stacking energy: -287.900 Base-Backbone interact. energy: -0.647 local terms energy: -281.574280 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -82.196 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1096.914287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.914287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.539739 (E_RNA) where: Base-Base interactions energy: -797.606 where: short stacking energy: -312.866 Base-Backbone interact. energy: -0.252 local terms energy: -301.682592 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -103.492 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1337.365480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.365480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.131099 (E_RNA) where: Base-Base interactions energy: -951.645 where: short stacking energy: -392.303 Base-Backbone interact. energy: -0.899 local terms energy: -388.079356 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -116.774 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1308.291337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.291337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.355735 (E_RNA) where: Base-Base interactions energy: -936.181 where: short stacking energy: -379.571 Base-Backbone interact. energy: 1.601 local terms energy: -375.775809 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -68.675 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -109.590 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1290.227769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.227769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.919026 (E_RNA) where: Base-Base interactions energy: -918.636 where: short stacking energy: -366.009 Base-Backbone interact. energy: -1.367 local terms energy: -371.915309 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -115.710 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1248.803518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.803518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.453690 (E_RNA) where: Base-Base interactions energy: -888.650 where: short stacking energy: -355.061 Base-Backbone interact. energy: -0.316 local terms energy: -362.488354 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -107.578 Dist. restrs. and SS energy: 2.650 (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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1234.461782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.461782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.994399 (E_RNA) where: Base-Base interactions energy: -888.555 where: short stacking energy: -364.807 Base-Backbone interact. energy: -0.940 local terms energy: -346.499929 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -112.299 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1185.669811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.669811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.574487 (E_RNA) where: Base-Base interactions energy: -847.935 where: short stacking energy: -340.826 Base-Backbone interact. energy: -3.194 local terms energy: -336.446043 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -103.863 Dist. restrs. and SS energy: 1.905 (S_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: 319 Temperature: 1.200000 Total energy: -1207.659629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.659629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.768258 (E_RNA) where: Base-Base interactions energy: -858.779 where: short stacking energy: -334.346 Base-Backbone interact. energy: -2.452 local terms energy: -348.537962 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -101.925 Dist. restrs. and SS energy: 2.109 (S_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: 319 Temperature: 1.250000 Total energy: -1103.033922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.033922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.996605 (E_RNA) where: Base-Base interactions energy: -807.605 where: short stacking energy: -330.948 Base-Backbone interact. energy: -1.757 local terms energy: -294.634179 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -90.587 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1033.794983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.794983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.359302 (E_RNA) where: Base-Base interactions energy: -744.136 where: short stacking energy: -297.403 Base-Backbone interact. energy: 1.514 local terms energy: -292.737615 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -86.653 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1069.765175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.765175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.669350 (E_RNA) where: Base-Base interactions energy: -790.447 where: short stacking energy: -303.636 Base-Backbone interact. energy: -0.251 local terms energy: -282.971546 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -94.192 Dist. restrs. and SS energy: 3.904 (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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1364.799078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.799078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.435592 (E_RNA) where: Base-Base interactions energy: -973.606 where: short stacking energy: -389.565 Base-Backbone interact. energy: -1.702 local terms energy: -392.127902 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -116.477 Dist. restrs. and SS energy: 2.637 (S_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: 320 Temperature: 0.950000 Total energy: -1330.554548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.554548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.983958 (E_RNA) where: Base-Base interactions energy: -953.897 where: short stacking energy: -387.362 Base-Backbone interact. energy: 0.598 local terms energy: -378.684930 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -116.877 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: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1269.617148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.617148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.333832 (E_RNA) where: Base-Base interactions energy: -906.670 where: short stacking energy: -363.074 Base-Backbone interact. energy: -0.247 local terms energy: -364.416364 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -109.426 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1250.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.771433 (E_RNA) where: Base-Base interactions energy: -898.356 where: short stacking energy: -370.955 Base-Backbone interact. energy: -0.700 local terms energy: -355.418375 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -112.184 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1216.093425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.093425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.257860 (E_RNA) where: Base-Base interactions energy: -878.128 where: short stacking energy: -350.262 Base-Backbone interact. energy: -0.839 local terms energy: -340.204994 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -106.078 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1182.629035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.629035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.937000 (E_RNA) where: Base-Base interactions energy: -844.282 where: short stacking energy: -334.300 Base-Backbone interact. energy: -1.733 local terms energy: -338.921999 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -98.833 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1138.136551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.136551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.926641 (E_RNA) where: Base-Base interactions energy: -806.952 where: short stacking energy: -320.528 Base-Backbone interact. energy: -0.705 local terms energy: -332.269280 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -97.467 Dist. restrs. and SS energy: 1.790 (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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1161.662658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.662658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.720826 (E_RNA) where: Base-Base interactions energy: -853.006 where: short stacking energy: -333.013 Base-Backbone interact. energy: -2.013 local terms energy: -308.702098 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -97.676 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1085.549901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.549901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.872145 (E_RNA) where: Base-Base interactions energy: -790.416 where: short stacking energy: -307.592 Base-Backbone interact. energy: -2.263 local terms energy: -295.192686 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1030.082514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.756554 (E_RNA) where: Base-Base interactions energy: -742.410 where: short stacking energy: -297.519 Base-Backbone interact. energy: 0.769 local terms energy: -295.115339 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -84.790 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1358.777112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.777112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.466277 (E_RNA) where: Base-Base interactions energy: -970.558 where: short stacking energy: -395.237 Base-Backbone interact. energy: -1.698 local terms energy: -389.210594 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -82.030 flat angles P-C4'-P energy: -59.145 tors. eta vs tors. theta energy: -113.556 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1352.366084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.366084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.666705 (E_RNA) where: Base-Base interactions energy: -971.364 where: short stacking energy: -413.619 Base-Backbone interact. energy: -0.579 local terms energy: -381.723902 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -68.752 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -120.309 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1274.109723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.109723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.784880 (E_RNA) where: Base-Base interactions energy: -908.357 where: short stacking energy: -369.847 Base-Backbone interact. energy: -0.929 local terms energy: -366.499610 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -109.426 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1266.572890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.572890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.229726 (E_RNA) where: Base-Base interactions energy: -904.770 where: short stacking energy: -366.678 Base-Backbone interact. energy: 4.600 local terms energy: -368.059680 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -108.319 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: 321 Temperature: 1.100000 Total energy: -1219.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.241647 (E_RNA) where: Base-Base interactions energy: -859.480 where: short stacking energy: -352.922 Base-Backbone interact. energy: -0.834 local terms energy: -361.927776 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -111.296 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1172.004020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.004020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.911741 (E_RNA) where: Base-Base interactions energy: -848.061 where: short stacking energy: -343.715 Base-Backbone interact. energy: 0.002 local terms energy: -325.852862 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -99.759 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1157.540556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.540556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.716570 (E_RNA) where: Base-Base interactions energy: -834.702 where: short stacking energy: -344.929 Base-Backbone interact. energy: 0.514 local terms energy: -328.842950 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -104.253 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1160.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.648044 (E_RNA) where: Base-Base interactions energy: -843.942 where: short stacking energy: -344.134 Base-Backbone interact. energy: 0.869 local terms energy: -320.575256 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -104.457 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1091.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.033775 (E_RNA) where: Base-Base interactions energy: -767.459 where: short stacking energy: -303.659 Base-Backbone interact. energy: -2.202 local terms energy: -324.372800 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -95.305 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1023.169865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.169865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.911066 (E_RNA) where: Base-Base interactions energy: -749.457 where: short stacking energy: -298.615 Base-Backbone interact. energy: -1.342 local terms energy: -280.112218 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -81.001 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1363.656886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.807086 (E_RNA) where: Base-Base interactions energy: -972.346 where: short stacking energy: -395.019 Base-Backbone interact. energy: -0.330 local terms energy: -393.131050 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -64.737 tors. eta vs tors. theta energy: -122.128 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1320.856661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.856661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.950276 (E_RNA) where: Base-Base interactions energy: -939.616 where: short stacking energy: -382.676 Base-Backbone interact. energy: -0.296 local terms energy: -383.037531 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -77.486 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -114.817 Dist. restrs. and SS energy: 2.094 (S_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: -1257.664236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.664236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.754882 (E_RNA) where: Base-Base interactions energy: -887.246 where: short stacking energy: -369.100 Base-Backbone interact. energy: 0.381 local terms energy: -372.889861 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -74.432 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -110.631 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1259.136495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.136495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.615993 (E_RNA) where: Base-Base interactions energy: -910.930 where: short stacking energy: -365.572 Base-Backbone interact. energy: -0.567 local terms energy: -350.118863 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1232.572433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.572433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.110844 (E_RNA) where: Base-Base interactions energy: -889.774 where: short stacking energy: -367.353 Base-Backbone interact. energy: -0.554 local terms energy: -343.782817 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -110.166 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1170.019737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.019737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.308481 (E_RNA) where: Base-Base interactions energy: -837.982 where: short stacking energy: -333.447 Base-Backbone interact. energy: -0.796 local terms energy: -333.529985 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -62.611 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -96.529 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1186.124855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.124855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.377796 (E_RNA) where: Base-Base interactions energy: -853.467 where: short stacking energy: -335.962 Base-Backbone interact. energy: 2.248 local terms energy: -337.158839 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1143.447660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.447660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.810930 (E_RNA) where: Base-Base interactions energy: -819.404 where: short stacking energy: -326.309 Base-Backbone interact. energy: -0.053 local terms energy: -326.353143 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1078.519689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.519689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.204858 (E_RNA) where: Base-Base interactions energy: -796.472 where: short stacking energy: -310.952 Base-Backbone interact. energy: -1.842 local terms energy: -281.890736 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -92.617 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -998.882990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.882990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.361499 (E_RNA) where: Base-Base interactions energy: -724.143 where: short stacking energy: -292.482 Base-Backbone interact. energy: 4.984 local terms energy: -286.202512 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -86.352 Dist. restrs. and SS energy: 6.479 (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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1355.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.642340 (E_RNA) where: Base-Base interactions energy: -984.046 where: short stacking energy: -390.277 Base-Backbone interact. energy: -2.847 local terms energy: -370.749147 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -82.797 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -110.263 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1271.888374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.888374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.459109 (E_RNA) where: Base-Base interactions energy: -885.746 where: short stacking energy: -357.066 Base-Backbone interact. energy: -0.300 local terms energy: -387.412872 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1295.873966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.873966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.809469 (E_RNA) where: Base-Base interactions energy: -930.364 where: short stacking energy: -366.723 Base-Backbone interact. energy: -0.364 local terms energy: -367.081441 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -109.441 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1235.940525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.940525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.418312 (E_RNA) where: Base-Base interactions energy: -897.836 where: short stacking energy: -352.810 Base-Backbone interact. energy: 1.626 local terms energy: -341.208322 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -104.661 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1224.045005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.045005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.690670 (E_RNA) where: Base-Base interactions energy: -879.274 where: short stacking energy: -347.119 Base-Backbone interact. energy: 1.024 local terms energy: -350.459197 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -107.301 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1230.858211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.858211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.942123 (E_RNA) where: Base-Base interactions energy: -877.257 where: short stacking energy: -352.104 Base-Backbone interact. energy: -0.338 local terms energy: -355.346379 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: -113.282 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1138.697517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.697517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.791834 (E_RNA) where: Base-Base interactions energy: -823.565 where: short stacking energy: -322.985 Base-Backbone interact. energy: -0.585 local terms energy: -317.641582 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -94.458 Dist. restrs. and SS energy: 3.094 (S_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: 323 Temperature: 1.250000 Total energy: -1110.253585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.253585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.140287 (E_RNA) where: Base-Base interactions energy: -801.681 where: short stacking energy: -314.132 Base-Backbone interact. energy: -0.846 local terms energy: -310.613428 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -100.447 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1130.431824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.431824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.868932 (E_RNA) where: Base-Base interactions energy: -817.352 where: short stacking energy: -338.013 Base-Backbone interact. energy: -0.710 local terms energy: -313.807232 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -99.718 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -961.961154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.961154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.920850 (E_RNA) where: Base-Base interactions energy: -703.054 where: short stacking energy: -250.895 Base-Backbone interact. energy: -1.844 local terms energy: -262.023449 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: 4.960 (S_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: 324 Temperature: 0.900000 Total energy: -1384.291046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.291046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.039071 (E_RNA) where: Base-Base interactions energy: -991.991 where: short stacking energy: -408.183 Base-Backbone interact. energy: -0.883 local terms energy: -393.165366 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -122.910 Dist. restrs. and SS energy: 1.748 (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: 324 Temperature: 0.950000 Total energy: -1272.977859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.977859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.675097 (E_RNA) where: Base-Base interactions energy: -896.251 where: short stacking energy: -379.557 Base-Backbone interact. energy: -0.358 local terms energy: -379.107297 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -81.998 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -112.284 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1303.204632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.204632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.169079 (E_RNA) where: Base-Base interactions energy: -926.504 where: short stacking energy: -368.254 Base-Backbone interact. energy: 2.235 local terms energy: -381.706299 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -80.125 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -105.167 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1272.400595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.400595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.707723 (E_RNA) where: Base-Base interactions energy: -892.963 where: short stacking energy: -375.563 Base-Backbone interact. energy: -0.283 local terms energy: -381.461967 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -80.144 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -114.611 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1236.377742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.377742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.682737 (E_RNA) where: Base-Base interactions energy: -866.467 where: short stacking energy: -363.673 Base-Backbone interact. energy: -0.623 local terms energy: -371.592209 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -77.080 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -112.949 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1202.119405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.119405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.062238 (E_RNA) where: Base-Base interactions energy: -863.359 where: short stacking energy: -334.452 Base-Backbone interact. energy: -1.054 local terms energy: -339.685842 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -100.166 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1147.410609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.410609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.429760 (E_RNA) where: Base-Base interactions energy: -823.397 where: short stacking energy: -316.647 Base-Backbone interact. energy: -1.293 local terms energy: -324.739932 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -94.092 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1110.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.009699 (E_RNA) where: Base-Base interactions energy: -806.796 where: short stacking energy: -320.605 Base-Backbone interact. energy: -0.651 local terms energy: -305.562349 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -67.100 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1114.175705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.175705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.490304 (E_RNA) where: Base-Base interactions energy: -786.388 where: short stacking energy: -307.740 Base-Backbone interact. energy: 0.432 local terms energy: -332.332471 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -97.105 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -983.917033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.917033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.057170 (E_RNA) where: Base-Base interactions energy: -719.488 where: short stacking energy: -290.967 Base-Backbone interact. energy: 2.388 local terms energy: -269.957546 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -77.726 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1362.136322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.136322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.257845 (E_RNA) where: Base-Base interactions energy: -968.462 where: short stacking energy: -383.934 Base-Backbone interact. energy: -0.739 local terms energy: -394.056946 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -121.220 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1342.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.136700 (E_RNA) where: Base-Base interactions energy: -953.519 where: short stacking energy: -382.423 Base-Backbone interact. energy: -0.460 local terms energy: -390.158114 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -82.573 flat angles P-C4'-P energy: -59.039 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 1.568 (S_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: -1275.676668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.676668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.122776 (E_RNA) where: Base-Base interactions energy: -907.095 where: short stacking energy: -368.360 Base-Backbone interact. energy: 0.208 local terms energy: -370.235611 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -67.562 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -112.371 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1261.963526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.963526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.819303 (E_RNA) where: Base-Base interactions energy: -901.304 where: short stacking energy: -369.593 Base-Backbone interact. energy: -0.209 local terms energy: -362.306701 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -111.499 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1245.935065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.935065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.753379 (E_RNA) where: Base-Base interactions energy: -893.243 where: short stacking energy: -382.795 Base-Backbone interact. energy: -0.474 local terms energy: -353.036604 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -115.829 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1175.132349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.132349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.660749 (E_RNA) where: Base-Base interactions energy: -838.130 where: short stacking energy: -333.857 Base-Backbone interact. energy: 1.361 local terms energy: -340.892247 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -101.216 Dist. restrs. and SS energy: 2.528 (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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1191.351389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.351389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.897635 (E_RNA) where: Base-Base interactions energy: -861.111 where: short stacking energy: -359.058 Base-Backbone interact. energy: -0.132 local terms energy: -332.655180 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -105.638 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1137.819404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.819404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.826791 (E_RNA) where: Base-Base interactions energy: -813.185 where: short stacking energy: -333.068 Base-Backbone interact. energy: 0.047 local terms energy: -328.308805 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -63.814 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -102.809 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1101.124223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.124223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.758299 (E_RNA) where: Base-Base interactions energy: -814.984 where: short stacking energy: -316.357 Base-Backbone interact. energy: -0.491 local terms energy: -288.283539 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -97.320 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -971.550408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.550408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.969123 (E_RNA) where: Base-Base interactions energy: -699.432 where: short stacking energy: -265.272 Base-Backbone interact. energy: -1.171 local terms energy: -279.366511 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 8.419 (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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1373.450085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.450085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.001734 (E_RNA) where: Base-Base interactions energy: -986.137 where: short stacking energy: -395.479 Base-Backbone interact. energy: 1.025 local terms energy: -389.888968 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -121.003 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1307.057339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.057339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.062523 (E_RNA) where: Base-Base interactions energy: -934.045 where: short stacking energy: -371.456 Base-Backbone interact. energy: -0.267 local terms energy: -374.419626 where: bonds (distance) C4'-P energy: -63.847 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -84.197 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -112.734 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1273.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.364967 (E_RNA) where: Base-Base interactions energy: -899.604 where: short stacking energy: -359.756 Base-Backbone interact. energy: -1.500 local terms energy: -373.260245 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -114.149 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1283.395832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.395832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.487265 (E_RNA) where: Base-Base interactions energy: -924.594 where: short stacking energy: -375.473 Base-Backbone interact. energy: -1.026 local terms energy: -359.867894 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -110.684 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1216.448949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.448949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.505021 (E_RNA) where: Base-Base interactions energy: -870.991 where: short stacking energy: -342.822 Base-Backbone interact. energy: -0.293 local terms energy: -348.221561 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -105.447 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1166.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.259767 (E_RNA) where: Base-Base interactions energy: -831.789 where: short stacking energy: -321.940 Base-Backbone interact. energy: -1.026 local terms energy: -335.444250 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -101.922 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1192.221590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.221590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.631286 (E_RNA) where: Base-Base interactions energy: -866.178 where: short stacking energy: -359.817 Base-Backbone interact. energy: -0.115 local terms energy: -328.337972 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -113.825 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1144.152010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.152010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.182164 (E_RNA) where: Base-Base interactions energy: -821.872 where: short stacking energy: -336.371 Base-Backbone interact. energy: -0.823 local terms energy: -324.675926 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -100.507 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1111.499640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.499640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.605482 (E_RNA) where: Base-Base interactions energy: -817.998 where: short stacking energy: -317.814 Base-Backbone interact. energy: -0.620 local terms energy: -294.987201 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -100.973 Dist. restrs. and SS energy: 2.106 (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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1008.106938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.106938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.615805 (E_RNA) where: Base-Base interactions energy: -716.200 where: short stacking energy: -261.726 Base-Backbone interact. energy: -1.929 local terms energy: -292.487242 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: 2.509 (S_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: 327 Temperature: 0.900000 Total energy: -1351.392830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.392830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.721557 (E_RNA) where: Base-Base interactions energy: -977.332 where: short stacking energy: -389.573 Base-Backbone interact. energy: -0.567 local terms energy: -376.713361 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -117.829 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1315.792550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.792550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.990544 (E_RNA) where: Base-Base interactions energy: -927.906 where: short stacking energy: -367.584 Base-Backbone interact. energy: -1.262 local terms energy: -388.822207 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -111.744 Dist. restrs. and SS energy: 2.198 (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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1267.161404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.161404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.627098 (E_RNA) where: Base-Base interactions energy: -902.653 where: short stacking energy: -371.005 Base-Backbone interact. energy: -1.126 local terms energy: -365.139820 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -112.946 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1255.182613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.182613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.145263 (E_RNA) where: Base-Base interactions energy: -906.808 where: short stacking energy: -372.765 Base-Backbone interact. energy: -1.365 local terms energy: -348.972791 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -72.876 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -109.843 Dist. restrs. and SS energy: 1.963 (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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1237.292424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.292424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.263061 (E_RNA) where: Base-Base interactions energy: -896.357 where: short stacking energy: -373.734 Base-Backbone interact. energy: 0.297 local terms energy: -343.202881 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -77.590 flat angles P-C4'-P energy: -49.253 tors. eta vs tors. theta energy: -109.139 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1196.565176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.565176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.946453 (E_RNA) where: Base-Base interactions energy: -859.103 where: short stacking energy: -344.992 Base-Backbone interact. energy: -0.359 local terms energy: -338.483890 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -108.036 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1133.640249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.640249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.079150 (E_RNA) where: Base-Base interactions energy: -832.758 where: short stacking energy: -335.906 Base-Backbone interact. energy: -0.495 local terms energy: -301.826108 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -94.935 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1157.608783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.608783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.381274 (E_RNA) where: Base-Base interactions energy: -859.315 where: short stacking energy: -348.050 Base-Backbone interact. energy: 1.585 local terms energy: -303.001531 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -104.445 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1089.901015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.901015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.946931 (E_RNA) where: Base-Base interactions energy: -790.810 where: short stacking energy: -321.774 Base-Backbone interact. energy: -3.040 local terms energy: -300.096888 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -105.937 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1000.162440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.162440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.711572 (E_RNA) where: Base-Base interactions energy: -730.519 where: short stacking energy: -288.792 Base-Backbone interact. energy: 4.101 local terms energy: -280.294409 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 6.549 (S_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: 328 Temperature: 0.900000 Total energy: -1358.430952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.430952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.383930 (E_RNA) where: Base-Base interactions energy: -971.656 where: short stacking energy: -390.834 Base-Backbone interact. energy: -2.416 local terms energy: -386.311968 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -75.787 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -117.844 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1310.140264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.140264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.698020 (E_RNA) where: Base-Base interactions energy: -927.753 where: short stacking energy: -370.469 Base-Backbone interact. energy: -0.906 local terms energy: -383.038561 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -109.103 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1275.469179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.466692 (E_RNA) where: Base-Base interactions energy: -910.908 where: short stacking energy: -370.165 Base-Backbone interact. energy: -0.167 local terms energy: -366.391294 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -118.892 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1250.426276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.426276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.608550 (E_RNA) where: Base-Base interactions energy: -904.784 where: short stacking energy: -375.515 Base-Backbone interact. energy: -0.667 local terms energy: -347.157239 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: 2.182 (S_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: 328 Temperature: 1.100000 Total energy: -1244.150804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.150804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.093078 (E_RNA) where: Base-Base interactions energy: -896.206 where: short stacking energy: -356.054 Base-Backbone interact. energy: -1.044 local terms energy: -348.843120 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -108.401 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1182.711317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.711317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.792042 (E_RNA) where: Base-Base interactions energy: -840.016 where: short stacking energy: -342.784 Base-Backbone interact. energy: 2.674 local terms energy: -347.449649 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -103.039 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1137.225531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.225531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.675896 (E_RNA) where: Base-Base interactions energy: -804.494 where: short stacking energy: -330.935 Base-Backbone interact. energy: -1.768 local terms energy: -333.414740 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -103.929 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1134.418969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.418969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.822843 (E_RNA) where: Base-Base interactions energy: -825.874 where: short stacking energy: -338.816 Base-Backbone interact. energy: -0.788 local terms energy: -312.373918 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -67.205 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1099.915208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.238775 (E_RNA) where: Base-Base interactions energy: -796.469 where: short stacking energy: -314.240 Base-Backbone interact. energy: -0.106 local terms energy: -304.663005 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -99.066 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -976.107479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.107479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.887759 (E_RNA) where: Base-Base interactions energy: -695.109 where: short stacking energy: -272.326 Base-Backbone interact. energy: 2.581 local terms energy: -288.360023 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -82.436 Dist. restrs. and SS energy: 4.780 (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: 329 Temperature: 0.900000 Total energy: -1367.149113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.149113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.537298 (E_RNA) where: Base-Base interactions energy: -974.511 where: short stacking energy: -395.964 Base-Backbone interact. energy: 0.030 local terms energy: -395.056018 where: bonds (distance) C4'-P energy: -70.333 bonds (distance) P-C4' energy: -72.380 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -55.875 tors. eta vs tors. theta energy: -116.838 Dist. restrs. and SS energy: 2.388 (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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1316.218486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.218486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.837510 (E_RNA) where: Base-Base interactions energy: -939.042 where: short stacking energy: -376.138 Base-Backbone interact. energy: -0.608 local terms energy: -378.187495 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -110.029 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1294.238138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.238138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.540577 (E_RNA) where: Base-Base interactions energy: -936.760 where: short stacking energy: -381.959 Base-Backbone interact. energy: 0.185 local terms energy: -359.965840 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -52.161 tors. eta vs tors. theta energy: -112.368 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1254.970597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.970597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.495327 (E_RNA) where: Base-Base interactions energy: -893.542 where: short stacking energy: -348.028 Base-Backbone interact. energy: -1.949 local terms energy: -361.004601 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -111.451 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1243.393977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.393977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.811486 (E_RNA) where: Base-Base interactions energy: -882.280 where: short stacking energy: -365.118 Base-Backbone interact. energy: -0.660 local terms energy: -362.871159 where: bonds (distance) C4'-P energy: -64.440 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -74.640 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1189.118575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.118575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.269987 (E_RNA) where: Base-Base interactions energy: -853.676 where: short stacking energy: -335.023 Base-Backbone interact. energy: -0.321 local terms energy: -337.273026 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -97.686 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1133.353100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.353100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.891024 (E_RNA) where: Base-Base interactions energy: -810.438 where: short stacking energy: -327.399 Base-Backbone interact. energy: -0.366 local terms energy: -324.087774 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -87.773 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1111.800399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.800399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.856373 (E_RNA) where: Base-Base interactions energy: -804.107 where: short stacking energy: -314.502 Base-Backbone interact. energy: -0.612 local terms energy: -310.137329 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1115.180801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.180801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.408977 (E_RNA) where: Base-Base interactions energy: -811.347 where: short stacking energy: -318.979 Base-Backbone interact. energy: -1.019 local terms energy: -305.043855 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -978.611727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.611727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.770633 (E_RNA) where: Base-Base interactions energy: -699.527 where: short stacking energy: -266.316 Base-Backbone interact. energy: -0.121 local terms energy: -282.123120 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 3.159 (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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1378.215050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.215050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.275125 (E_RNA) where: Base-Base interactions energy: -975.336 where: short stacking energy: -399.068 Base-Backbone interact. energy: -3.254 local terms energy: -401.096388 where: bonds (distance) C4'-P energy: -72.712 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -85.254 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -123.085 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1314.223658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.223658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.170443 (E_RNA) where: Base-Base interactions energy: -938.204 where: short stacking energy: -381.140 Base-Backbone interact. energy: 2.337 local terms energy: -380.303760 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -84.557 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -114.040 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1314.094804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.321600 (E_RNA) where: Base-Base interactions energy: -939.884 where: short stacking energy: -379.644 Base-Backbone interact. energy: 0.239 local terms energy: -376.676223 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -79.415 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -117.168 Dist. restrs. and SS energy: 2.227 (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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1266.046562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.046562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.935209 (E_RNA) where: Base-Base interactions energy: -908.889 where: short stacking energy: -371.699 Base-Backbone interact. energy: 0.753 local terms energy: -359.798933 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -77.304 flat angles P-C4'-P energy: -59.729 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1246.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.421938 (E_RNA) where: Base-Base interactions energy: -866.377 where: short stacking energy: -352.748 Base-Backbone interact. energy: -0.392 local terms energy: -381.652778 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -112.655 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1200.220789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.220789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.967848 (E_RNA) where: Base-Base interactions energy: -869.308 where: short stacking energy: -357.679 Base-Backbone interact. energy: -0.872 local terms energy: -332.788532 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -104.293 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1162.478769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.478769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.530148 (E_RNA) where: Base-Base interactions energy: -825.858 where: short stacking energy: -343.192 Base-Backbone interact. energy: -1.645 local terms energy: -337.026509 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -100.880 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1082.988104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.988104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.512217 (E_RNA) where: Base-Base interactions energy: -800.310 where: short stacking energy: -314.621 Base-Backbone interact. energy: -0.680 local terms energy: -284.521781 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1135.468951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.468951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.494583 (E_RNA) where: Base-Base interactions energy: -825.234 where: short stacking energy: -330.720 Base-Backbone interact. energy: -0.592 local terms energy: -311.668804 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -95.285 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1006.952318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.952318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.764506 (E_RNA) where: Base-Base interactions energy: -736.805 where: short stacking energy: -287.028 Base-Backbone interact. energy: 1.307 local terms energy: -274.266724 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -81.668 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1356.157154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.157154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.837401 (E_RNA) where: Base-Base interactions energy: -971.981 where: short stacking energy: -384.727 Base-Backbone interact. energy: -0.929 local terms energy: -386.353910 where: bonds (distance) C4'-P energy: -70.112 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -115.516 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1322.894912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.894912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.423460 (E_RNA) where: Base-Base interactions energy: -942.996 where: short stacking energy: -369.246 Base-Backbone interact. energy: -2.080 local terms energy: -379.348200 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -62.116 tors. eta vs tors. theta energy: -113.649 Dist. restrs. and SS energy: 1.529 (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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1285.326018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.326018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.305680 (E_RNA) where: Base-Base interactions energy: -923.081 where: short stacking energy: -367.294 Base-Backbone interact. energy: -0.966 local terms energy: -363.258833 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -109.752 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1283.347012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.347012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.151818 (E_RNA) where: Base-Base interactions energy: -917.914 where: short stacking energy: -377.017 Base-Backbone interact. energy: -0.098 local terms energy: -367.140373 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -70.851 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -113.698 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1243.722478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.722478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.272875 (E_RNA) where: Base-Base interactions energy: -895.163 where: short stacking energy: -370.488 Base-Backbone interact. energy: -0.212 local terms energy: -350.898106 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -107.418 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1191.353734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.353734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.014180 (E_RNA) where: Base-Base interactions energy: -848.604 where: short stacking energy: -342.596 Base-Backbone interact. energy: -0.570 local terms energy: -343.839706 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -99.690 Dist. restrs. and SS energy: 1.660 (S_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: 331 Temperature: 1.200000 Total energy: -1206.164775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.164775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.779402 (E_RNA) where: Base-Base interactions energy: -874.218 where: short stacking energy: -366.933 Base-Backbone interact. energy: 0.848 local terms energy: -334.409733 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -105.131 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1171.372369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.372369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.246327 (E_RNA) where: Base-Base interactions energy: -843.147 where: short stacking energy: -342.912 Base-Backbone interact. energy: -0.542 local terms energy: -330.679143 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -110.064 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1078.826342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.826342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.864659 (E_RNA) where: Base-Base interactions energy: -752.687 where: short stacking energy: -304.828 Base-Backbone interact. energy: 0.678 local terms energy: -329.855683 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -86.399 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1000.632800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.632800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.658720 (E_RNA) where: Base-Base interactions energy: -717.990 where: short stacking energy: -277.426 Base-Backbone interact. energy: 1.094 local terms energy: -287.052957 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -83.597 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1368.022862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.022862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.123159 (E_RNA) where: Base-Base interactions energy: -973.704 where: short stacking energy: -384.107 Base-Backbone interact. energy: -2.203 local terms energy: -394.216801 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -78.291 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -117.414 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1306.687138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.687138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.161039 (E_RNA) where: Base-Base interactions energy: -951.923 where: short stacking energy: -367.293 Base-Backbone interact. energy: -0.398 local terms energy: -355.840125 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -109.036 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1293.113486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.113486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.166675 (E_RNA) where: Base-Base interactions energy: -924.202 where: short stacking energy: -373.761 Base-Backbone interact. energy: -0.953 local terms energy: -369.011094 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -105.003 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1277.338286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.338286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.142310 (E_RNA) where: Base-Base interactions energy: -917.748 where: short stacking energy: -387.043 Base-Backbone interact. energy: -1.455 local terms energy: -360.939898 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -74.699 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -113.559 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1255.009751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.009751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.658316 (E_RNA) where: Base-Base interactions energy: -895.358 where: short stacking energy: -358.910 Base-Backbone interact. energy: -2.070 local terms energy: -359.229912 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -107.764 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1196.727805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.727805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.672713 (E_RNA) where: Base-Base interactions energy: -845.493 where: short stacking energy: -327.838 Base-Backbone interact. energy: 0.307 local terms energy: -353.486776 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -102.495 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1176.865825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.865825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.649889 (E_RNA) where: Base-Base interactions energy: -843.344 where: short stacking energy: -339.602 Base-Backbone interact. energy: -0.900 local terms energy: -335.405727 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -102.397 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1141.553971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.366017 (E_RNA) where: Base-Base interactions energy: -836.416 where: short stacking energy: -344.855 Base-Backbone interact. energy: -1.416 local terms energy: -307.534161 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1069.174411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.174411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.805670 (E_RNA) where: Base-Base interactions energy: -765.679 where: short stacking energy: -292.292 Base-Backbone interact. energy: -0.609 local terms energy: -305.517707 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 2.631 (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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -986.037900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.037900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.354627 (E_RNA) where: Base-Base interactions energy: -705.576 where: short stacking energy: -286.552 Base-Backbone interact. energy: 0.560 local terms energy: -285.338481 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1368.821511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.821511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.732271 (E_RNA) where: Base-Base interactions energy: -967.405 where: short stacking energy: -391.733 Base-Backbone interact. energy: -1.968 local terms energy: -400.359512 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -117.644 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1306.604907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.604907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.667513 (E_RNA) where: Base-Base interactions energy: -945.211 where: short stacking energy: -386.608 Base-Backbone interact. energy: 0.895 local terms energy: -364.351065 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -77.402 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 2.063 (S_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: 333 Temperature: 1.000000 Total energy: -1302.522496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.522496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.994596 (E_RNA) where: Base-Base interactions energy: -914.403 where: short stacking energy: -360.990 Base-Backbone interact. energy: -0.193 local terms energy: -390.398432 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -86.327 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -113.278 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1264.726549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.726549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.400920 (E_RNA) where: Base-Base interactions energy: -898.448 where: short stacking energy: -373.457 Base-Backbone interact. energy: -0.815 local terms energy: -367.138290 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -112.154 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1250.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.637148 (E_RNA) where: Base-Base interactions energy: -892.202 where: short stacking energy: -350.735 Base-Backbone interact. energy: 1.296 local terms energy: -361.731394 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -69.529 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -101.325 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1204.077050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.077050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.352043 (E_RNA) where: Base-Base interactions energy: -858.579 where: short stacking energy: -354.959 Base-Backbone interact. energy: -1.451 local terms energy: -346.321999 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -108.544 Dist. restrs. and SS energy: 2.275 (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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1187.227186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.227186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.901291 (E_RNA) where: Base-Base interactions energy: -856.017 where: short stacking energy: -348.273 Base-Backbone interact. energy: -0.951 local terms energy: -331.934156 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -106.770 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1131.076478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.076478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.077264 (E_RNA) where: Base-Base interactions energy: -807.001 where: short stacking energy: -328.723 Base-Backbone interact. energy: -0.631 local terms energy: -326.445229 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -96.090 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1101.242905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.242905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.516021 (E_RNA) where: Base-Base interactions energy: -773.346 where: short stacking energy: -318.656 Base-Backbone interact. energy: 0.020 local terms energy: -333.190249 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -96.900 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -983.013407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.013407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.892168 (E_RNA) where: Base-Base interactions energy: -703.740 where: short stacking energy: -280.906 Base-Backbone interact. energy: -0.050 local terms energy: -284.102070 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -86.683 Dist. restrs. and SS energy: 4.879 (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: 334 Temperature: 0.900000 Total energy: -1358.538677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.538677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.615857 (E_RNA) where: Base-Base interactions energy: -974.067 where: short stacking energy: -394.539 Base-Backbone interact. energy: -0.542 local terms energy: -386.006835 where: bonds (distance) C4'-P energy: -63.071 bonds (distance) P-C4' energy: -72.949 flat angles C4'-P-C4' energy: -74.177 flat angles P-C4'-P energy: -59.001 tors. eta vs tors. theta energy: -116.809 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1332.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.457735 (E_RNA) where: Base-Base interactions energy: -949.182 where: short stacking energy: -383.997 Base-Backbone interact. energy: -0.578 local terms energy: -384.698218 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -82.948 flat angles P-C4'-P energy: -64.500 tors. eta vs tors. theta energy: -112.235 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1287.893689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.893689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.321811 (E_RNA) where: Base-Base interactions energy: -907.023 where: short stacking energy: -362.774 Base-Backbone interact. energy: -0.411 local terms energy: -382.886982 where: bonds (distance) C4'-P energy: -65.613 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -62.697 tors. eta vs tors. theta energy: -111.853 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1254.599448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.599448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.069830 (E_RNA) where: Base-Base interactions energy: -906.723 where: short stacking energy: -368.181 Base-Backbone interact. energy: -0.505 local terms energy: -348.841609 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -113.321 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1224.257074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.257074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.427483 (E_RNA) where: Base-Base interactions energy: -881.473 where: short stacking energy: -358.002 Base-Backbone interact. energy: -0.881 local terms energy: -344.073253 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -69.088 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -109.368 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1197.954030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.954030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.318084 (E_RNA) where: Base-Base interactions energy: -868.845 where: short stacking energy: -356.038 Base-Backbone interact. energy: -1.097 local terms energy: -329.375621 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -109.850 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1184.913448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.913448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.541163 (E_RNA) where: Base-Base interactions energy: -871.423 where: short stacking energy: -364.752 Base-Backbone interact. energy: -0.324 local terms energy: -315.793541 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -109.484 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1117.045567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.045567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.503599 (E_RNA) where: Base-Base interactions energy: -807.458 where: short stacking energy: -320.809 Base-Backbone interact. energy: 2.435 local terms energy: -314.479969 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -100.065 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1063.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.443251 (E_RNA) where: Base-Base interactions energy: -777.147 where: short stacking energy: -295.969 Base-Backbone interact. energy: -2.171 local terms energy: -287.124709 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -953.795850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.795850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.641604 (E_RNA) where: Base-Base interactions energy: -678.941 where: short stacking energy: -257.786 Base-Backbone interact. energy: -0.301 local terms energy: -278.399247 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1356.965108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.965108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.862452 (E_RNA) where: Base-Base interactions energy: -964.945 where: short stacking energy: -390.515 Base-Backbone interact. energy: -1.069 local terms energy: -392.881587 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -116.684 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1340.949399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.949399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.936101 (E_RNA) where: Base-Base interactions energy: -955.258 where: short stacking energy: -391.889 Base-Backbone interact. energy: -0.971 local terms energy: -386.707271 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -114.441 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1282.295388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.295388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.377905 (E_RNA) where: Base-Base interactions energy: -912.257 where: short stacking energy: -370.973 Base-Backbone interact. energy: -0.731 local terms energy: -371.389346 where: bonds (distance) C4'-P energy: -62.674 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -112.450 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1259.092707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.092707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.686739 (E_RNA) where: Base-Base interactions energy: -888.470 where: short stacking energy: -371.551 Base-Backbone interact. energy: -0.036 local terms energy: -374.180610 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -118.313 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1255.618782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.618782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.954763 (E_RNA) where: Base-Base interactions energy: -908.493 where: short stacking energy: -366.197 Base-Backbone interact. energy: -0.254 local terms energy: -349.207490 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -114.680 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1179.603672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.603672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.671348 (E_RNA) where: Base-Base interactions energy: -841.838 where: short stacking energy: -335.356 Base-Backbone interact. energy: -0.058 local terms energy: -340.775288 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -103.814 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1202.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.997976 (E_RNA) where: Base-Base interactions energy: -835.657 where: short stacking energy: -330.519 Base-Backbone interact. energy: -0.190 local terms energy: -370.150847 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -74.801 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -98.420 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1132.776430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.776430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.626013 (E_RNA) where: Base-Base interactions energy: -813.021 where: short stacking energy: -316.363 Base-Backbone interact. energy: 0.642 local terms energy: -323.308237 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1070.416644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.416644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.836039 (E_RNA) where: Base-Base interactions energy: -744.921 where: short stacking energy: -302.507 Base-Backbone interact. energy: -0.995 local terms energy: -327.920217 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -94.446 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -997.932262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.932262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.305482 (E_RNA) where: Base-Base interactions energy: -715.591 where: short stacking energy: -295.590 Base-Backbone interact. energy: -0.792 local terms energy: -287.922558 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1350.428979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.428979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.100106 (E_RNA) where: Base-Base interactions energy: -972.668 where: short stacking energy: -393.899 Base-Backbone interact. energy: -0.955 local terms energy: -378.477489 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -110.555 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1343.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.574656 (E_RNA) where: Base-Base interactions energy: -965.926 where: short stacking energy: -388.581 Base-Backbone interact. energy: -0.672 local terms energy: -378.976467 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -118.752 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1294.286991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.286991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.825404 (E_RNA) where: Base-Base interactions energy: -916.765 where: short stacking energy: -380.222 Base-Backbone interact. energy: -0.691 local terms energy: -379.369077 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -70.714 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -115.958 Dist. restrs. and SS energy: 2.538 (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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1263.853592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.874131 (E_RNA) where: Base-Base interactions energy: -914.105 where: short stacking energy: -368.789 Base-Backbone interact. energy: -1.862 local terms energy: -349.906467 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -112.032 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1264.720903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.720903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.231985 (E_RNA) where: Base-Base interactions energy: -916.023 where: short stacking energy: -376.577 Base-Backbone interact. energy: 0.507 local terms energy: -351.776191 where: bonds (distance) C4'-P energy: -62.040 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -110.953 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1188.996533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.996533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.072019 (E_RNA) where: Base-Base interactions energy: -837.368 where: short stacking energy: -353.701 Base-Backbone interact. energy: -0.519 local terms energy: -353.184908 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -114.657 Dist. restrs. and SS energy: 2.075 (S_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: 336 Temperature: 1.200000 Total energy: -1207.321254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.321254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.128255 (E_RNA) where: Base-Base interactions energy: -859.682 where: short stacking energy: -341.597 Base-Backbone interact. energy: -0.638 local terms energy: -349.808144 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -99.786 Dist. restrs. and SS energy: 2.807 (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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1117.437092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.437092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.864372 (E_RNA) where: Base-Base interactions energy: -798.324 where: short stacking energy: -328.482 Base-Backbone interact. energy: -0.033 local terms energy: -320.506524 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -96.462 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1087.669752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.669752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.275005 (E_RNA) where: Base-Base interactions energy: -783.587 where: short stacking energy: -322.971 Base-Backbone interact. energy: -2.005 local terms energy: -308.682430 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -96.034 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1010.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.565959 (E_RNA) where: Base-Base interactions energy: -718.989 where: short stacking energy: -289.109 Base-Backbone interact. energy: -0.854 local terms energy: -293.722803 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: 3.033 (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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1352.157799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.601720 (E_RNA) where: Base-Base interactions energy: -962.087 where: short stacking energy: -394.574 Base-Backbone interact. energy: 0.066 local terms energy: -391.579868 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -83.043 flat angles P-C4'-P energy: -53.945 tors. eta vs tors. theta energy: -115.776 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1338.817332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.817332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.562923 (E_RNA) where: Base-Base interactions energy: -963.822 where: short stacking energy: -389.567 Base-Backbone interact. energy: -0.514 local terms energy: -376.226595 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -117.366 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1295.438180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.438180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.536460 (E_RNA) where: Base-Base interactions energy: -907.311 where: short stacking energy: -371.742 Base-Backbone interact. energy: -0.052 local terms energy: -390.172591 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -82.612 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -112.856 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1247.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.438285 (E_RNA) where: Base-Base interactions energy: -882.740 where: short stacking energy: -365.381 Base-Backbone interact. energy: -2.757 local terms energy: -364.941749 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -103.868 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1256.031422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.031422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.193207 (E_RNA) where: Base-Base interactions energy: -890.998 where: short stacking energy: -364.528 Base-Backbone interact. energy: -0.701 local terms energy: -365.494087 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -111.370 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1189.755593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.755593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.714677 (E_RNA) where: Base-Base interactions energy: -847.290 where: short stacking energy: -353.193 Base-Backbone interact. energy: 2.883 local terms energy: -347.308186 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -110.919 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1181.026572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.026572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.474267 (E_RNA) where: Base-Base interactions energy: -855.831 where: short stacking energy: -337.973 Base-Backbone interact. energy: -0.848 local terms energy: -326.794948 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -69.692 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -104.610 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1100.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.275692 (E_RNA) where: Base-Base interactions energy: -785.665 where: short stacking energy: -326.925 Base-Backbone interact. energy: 1.882 local terms energy: -319.492360 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -71.563 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -96.942 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1103.679342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.679342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.157249 (E_RNA) where: Base-Base interactions energy: -786.885 where: short stacking energy: -319.527 Base-Backbone interact. energy: -0.101 local terms energy: -323.171624 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -72.088 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -93.748 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1015.620691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.620691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.305107 (E_RNA) where: Base-Base interactions energy: -751.120 where: short stacking energy: -297.656 Base-Backbone interact. energy: -1.666 local terms energy: -266.518754 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1340.670256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.670256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.933471 (E_RNA) where: Base-Base interactions energy: -964.414 where: short stacking energy: -379.200 Base-Backbone interact. energy: -0.526 local terms energy: -376.993613 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -54.374 tors. eta vs tors. theta energy: -115.557 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1330.967844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.967844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.437981 (E_RNA) where: Base-Base interactions energy: -951.348 where: short stacking energy: -379.319 Base-Backbone interact. energy: -1.872 local terms energy: -380.218429 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -116.586 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1271.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.025670 (E_RNA) where: Base-Base interactions energy: -900.988 where: short stacking energy: -347.483 Base-Backbone interact. energy: -0.420 local terms energy: -372.617686 where: bonds (distance) C4'-P energy: -70.993 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -52.823 tors. eta vs tors. theta energy: -104.915 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1234.129955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.129955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.599579 (E_RNA) where: Base-Base interactions energy: -864.004 where: short stacking energy: -344.713 Base-Backbone interact. energy: 0.454 local terms energy: -372.049071 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -73.573 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -111.461 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1255.804128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.804128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.699329 (E_RNA) where: Base-Base interactions energy: -896.051 where: short stacking energy: -372.151 Base-Backbone interact. energy: -0.079 local terms energy: -361.570048 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -107.850 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1201.747100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.747100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.705229 (E_RNA) where: Base-Base interactions energy: -858.309 where: short stacking energy: -362.941 Base-Backbone interact. energy: 1.691 local terms energy: -348.087296 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -108.644 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1183.196185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.196185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.122464 (E_RNA) where: Base-Base interactions energy: -844.818 where: short stacking energy: -340.320 Base-Backbone interact. energy: -0.276 local terms energy: -340.028548 where: bonds (distance) C4'-P energy: -64.852 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -73.098 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -106.571 Dist. restrs. and SS energy: 1.926 (S_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: -1096.153026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.153026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.551476 (E_RNA) where: Base-Base interactions energy: -787.701 where: short stacking energy: -334.163 Base-Backbone interact. energy: -0.132 local terms energy: -311.718057 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -102.289 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1100.905467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.905467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.644667 (E_RNA) where: Base-Base interactions energy: -774.184 where: short stacking energy: -318.492 Base-Backbone interact. energy: 0.683 local terms energy: -332.689689 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -102.371 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -983.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.926853 (E_RNA) where: Base-Base interactions energy: -721.494 where: short stacking energy: -286.260 Base-Backbone interact. energy: 0.865 local terms energy: -266.298023 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -74.309 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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1358.720779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.720779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.542317 (E_RNA) where: Base-Base interactions energy: -983.942 where: short stacking energy: -390.489 Base-Backbone interact. energy: 0.408 local terms energy: -378.310696 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -117.229 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1328.795650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.795650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.847738 (E_RNA) where: Base-Base interactions energy: -947.961 where: short stacking energy: -370.516 Base-Backbone interact. energy: -0.745 local terms energy: -382.141129 where: bonds (distance) C4'-P energy: -69.526 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -111.159 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1276.908862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.908862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.520323 (E_RNA) where: Base-Base interactions energy: -911.051 where: short stacking energy: -367.685 Base-Backbone interact. energy: -0.945 local terms energy: -366.524872 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -113.889 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1266.060554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.060554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.167256 (E_RNA) where: Base-Base interactions energy: -918.097 where: short stacking energy: -373.368 Base-Backbone interact. energy: 1.718 local terms energy: -351.789130 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -106.675 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1240.739291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.739291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.077605 (E_RNA) where: Base-Base interactions energy: -894.628 where: short stacking energy: -369.492 Base-Backbone interact. energy: -0.133 local terms energy: -348.316264 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -119.196 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1208.609933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.609933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.745703 (E_RNA) where: Base-Base interactions energy: -864.553 where: short stacking energy: -364.588 Base-Backbone interact. energy: 0.029 local terms energy: -345.221260 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -55.335 tors. eta vs tors. theta energy: -110.584 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1148.678879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.678879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.794435 (E_RNA) where: Base-Base interactions energy: -818.431 where: short stacking energy: -326.719 Base-Backbone interact. energy: -0.033 local terms energy: -333.330752 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -102.616 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1100.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.958208 (E_RNA) where: Base-Base interactions energy: -788.871 where: short stacking energy: -306.521 Base-Backbone interact. energy: -1.007 local terms energy: -313.080142 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 2.672 (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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1095.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.122153 (E_RNA) where: Base-Base interactions energy: -795.909 where: short stacking energy: -320.319 Base-Backbone interact. energy: -1.331 local terms energy: -301.881231 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -95.408 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1036.462661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.956416 (E_RNA) where: Base-Base interactions energy: -737.841 where: short stacking energy: -292.075 Base-Backbone interact. energy: -2.292 local terms energy: -297.823750 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -84.888 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1365.855337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.855337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.226085 (E_RNA) where: Base-Base interactions energy: -974.343 where: short stacking energy: -392.417 Base-Backbone interact. energy: -1.793 local terms energy: -392.089754 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -119.474 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1315.578039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.578039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.668114 (E_RNA) where: Base-Base interactions energy: -941.437 where: short stacking energy: -381.818 Base-Backbone interact. energy: 0.162 local terms energy: -376.393246 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -76.950 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -120.419 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1278.047406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.047406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.501197 (E_RNA) where: Base-Base interactions energy: -898.077 where: short stacking energy: -361.857 Base-Backbone interact. energy: -0.843 local terms energy: -381.581092 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -74.315 flat angles C4'-P-C4' energy: -75.507 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -114.713 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1266.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.471702 (E_RNA) where: Base-Base interactions energy: -908.828 where: short stacking energy: -370.025 Base-Backbone interact. energy: 4.394 local terms energy: -365.037442 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -120.624 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1248.582578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.582578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.116256 (E_RNA) where: Base-Base interactions energy: -895.741 where: short stacking energy: -367.465 Base-Backbone interact. energy: -0.131 local terms energy: -355.244558 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -52.124 tors. eta vs tors. theta energy: -112.631 Dist. restrs. and SS energy: 2.534 (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: 340 Temperature: 1.150000 Total energy: -1202.979160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.979160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.449345 (E_RNA) where: Base-Base interactions energy: -854.720 where: short stacking energy: -357.124 Base-Backbone interact. energy: 0.430 local terms energy: -351.158429 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -108.202 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1148.222462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.222462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.271911 (E_RNA) where: Base-Base interactions energy: -845.243 where: short stacking energy: -350.771 Base-Backbone interact. energy: -0.129 local terms energy: -304.900654 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -105.847 Dist. restrs. and SS energy: 2.049 (S_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: 340 Temperature: 1.250000 Total energy: -1113.481553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.481553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.855088 (E_RNA) where: Base-Base interactions energy: -800.395 where: short stacking energy: -324.695 Base-Backbone interact. energy: 0.611 local terms energy: -320.071159 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -95.506 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1107.737003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.737003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.570993 (E_RNA) where: Base-Base interactions energy: -790.995 where: short stacking energy: -313.890 Base-Backbone interact. energy: -1.507 local terms energy: -318.069406 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -101.490 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1028.273995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.273995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.808383 (E_RNA) where: Base-Base interactions energy: -743.063 where: short stacking energy: -297.326 Base-Backbone interact. energy: 0.216 local terms energy: -289.960693 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1363.475034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.475034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.040124 (E_RNA) where: Base-Base interactions energy: -977.721 where: short stacking energy: -372.067 Base-Backbone interact. energy: -0.844 local terms energy: -386.475661 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -115.495 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1322.852745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.852745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.114236 (E_RNA) where: Base-Base interactions energy: -968.921 where: short stacking energy: -387.434 Base-Backbone interact. energy: -1.143 local terms energy: -356.236960 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -118.986 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1291.582890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.102394 (E_RNA) where: Base-Base interactions energy: -937.320 where: short stacking energy: -369.848 Base-Backbone interact. energy: -0.433 local terms energy: -356.349841 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -112.716 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1248.861766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.861766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.572281 (E_RNA) where: Base-Base interactions energy: -906.426 where: short stacking energy: -373.980 Base-Backbone interact. energy: 2.432 local terms energy: -346.578679 where: bonds (distance) C4'-P energy: -64.853 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -111.059 Dist. restrs. and SS energy: 1.711 (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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1261.913803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.913803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.875017 (E_RNA) where: Base-Base interactions energy: -908.756 where: short stacking energy: -364.432 Base-Backbone interact. energy: 1.472 local terms energy: -356.591415 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -61.896 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -107.831 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1197.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.501747 (E_RNA) where: Base-Base interactions energy: -867.969 where: short stacking energy: -344.280 Base-Backbone interact. energy: -0.266 local terms energy: -331.266445 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -106.794 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1156.269267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.269267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.568695 (E_RNA) where: Base-Base interactions energy: -826.549 where: short stacking energy: -346.598 Base-Backbone interact. energy: -0.637 local terms energy: -330.382906 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -72.698 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1115.006276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.006276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.193746 (E_RNA) where: Base-Base interactions energy: -817.699 where: short stacking energy: -328.143 Base-Backbone interact. energy: -0.276 local terms energy: -299.219119 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -102.529 Dist. restrs. and SS energy: 2.187 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1105.852102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.852102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.405799 (E_RNA) where: Base-Base interactions energy: -781.062 where: short stacking energy: -302.323 Base-Backbone interact. energy: -1.025 local terms energy: -328.318270 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -93.507 Dist. restrs. and SS energy: 4.554 (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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1040.464861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.464861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.790589 (E_RNA) where: Base-Base interactions energy: -767.035 where: short stacking energy: -310.235 Base-Backbone interact. energy: 1.915 local terms energy: -282.670537 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -89.174 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1343.272072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.272072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.784430 (E_RNA) where: Base-Base interactions energy: -962.086 where: short stacking energy: -381.907 Base-Backbone interact. energy: -0.297 local terms energy: -382.401496 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -76.642 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -110.339 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1329.370115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.370115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.793430 (E_RNA) where: Base-Base interactions energy: -951.058 where: short stacking energy: -382.185 Base-Backbone interact. energy: -1.222 local terms energy: -379.513534 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -115.731 Dist. restrs. and SS energy: 2.423 (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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1305.326304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.326304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.578812 (E_RNA) where: Base-Base interactions energy: -935.595 where: short stacking energy: -370.428 Base-Backbone interact. energy: -0.648 local terms energy: -370.335469 where: bonds (distance) C4'-P energy: -66.006 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -117.534 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1242.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.264694 (E_RNA) where: Base-Base interactions energy: -882.249 where: short stacking energy: -356.091 Base-Backbone interact. energy: -0.840 local terms energy: -361.175145 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -98.768 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1218.965059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.953350 (E_RNA) where: Base-Base interactions energy: -867.101 where: short stacking energy: -352.912 Base-Backbone interact. energy: 0.042 local terms energy: -353.893909 where: bonds (distance) C4'-P energy: -67.015 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -108.153 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1198.926498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.839593 (E_RNA) where: Base-Base interactions energy: -847.401 where: short stacking energy: -342.581 Base-Backbone interact. energy: -2.066 local terms energy: -351.372230 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -108.816 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1132.698892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.698892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.534670 (E_RNA) where: Base-Base interactions energy: -810.134 where: short stacking energy: -335.255 Base-Backbone interact. energy: -0.434 local terms energy: -324.966665 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -78.007 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -97.436 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1135.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.746366 (E_RNA) where: Base-Base interactions energy: -800.821 where: short stacking energy: -333.306 Base-Backbone interact. energy: -0.580 local terms energy: -335.345683 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -99.168 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1089.695777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.695777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.754097 (E_RNA) where: Base-Base interactions energy: -777.781 where: short stacking energy: -307.477 Base-Backbone interact. energy: -0.791 local terms energy: -314.182038 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -91.966 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1037.114148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.114148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.579038 (E_RNA) where: Base-Base interactions energy: -747.241 where: short stacking energy: -298.219 Base-Backbone interact. energy: -0.254 local terms energy: -293.084301 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -95.060 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1364.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.453503 (E_RNA) where: Base-Base interactions energy: -991.236 where: short stacking energy: -386.970 Base-Backbone interact. energy: 0.052 local terms energy: -376.269137 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -74.083 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -117.018 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1326.442443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.442443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.879343 (E_RNA) where: Base-Base interactions energy: -946.233 where: short stacking energy: -382.543 Base-Backbone interact. energy: -0.098 local terms energy: -381.547544 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -118.768 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1309.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.148076 (E_RNA) where: Base-Base interactions energy: -931.420 where: short stacking energy: -379.987 Base-Backbone interact. energy: -1.067 local terms energy: -379.174496 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -67.618 flat angles C4'-P-C4' energy: -80.982 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -113.567 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1274.146128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.146128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.109303 (E_RNA) where: Base-Base interactions energy: -894.531 where: short stacking energy: -357.113 Base-Backbone interact. energy: -0.560 local terms energy: -381.018707 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -75.066 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 1.963 (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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1220.692359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.692359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.371343 (E_RNA) where: Base-Base interactions energy: -878.209 where: short stacking energy: -361.526 Base-Backbone interact. energy: -0.726 local terms energy: -343.436356 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -112.236 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1217.072346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.575934 (E_RNA) where: Base-Base interactions energy: -865.238 where: short stacking energy: -342.451 Base-Backbone interact. energy: -1.805 local terms energy: -351.533339 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -104.065 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1146.991698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.991698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.360441 (E_RNA) where: Base-Base interactions energy: -820.527 where: short stacking energy: -326.729 Base-Backbone interact. energy: -0.304 local terms energy: -328.529624 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -108.544 Dist. restrs. and SS energy: 2.369 (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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1122.623253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.623253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.722277 (E_RNA) where: Base-Base interactions energy: -805.932 where: short stacking energy: -315.494 Base-Backbone interact. energy: 2.710 local terms energy: -320.499581 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1070.733355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.733355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.897840 (E_RNA) where: Base-Base interactions energy: -764.414 where: short stacking energy: -316.840 Base-Backbone interact. energy: -0.284 local terms energy: -308.200209 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -95.072 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -994.991622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.991622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.102042 (E_RNA) where: Base-Base interactions energy: -737.971 where: short stacking energy: -277.166 Base-Backbone interact. energy: 0.036 local terms energy: -261.167680 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -77.155 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1339.585520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.585520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.418521 (E_RNA) where: Base-Base interactions energy: -961.189 where: short stacking energy: -393.975 Base-Backbone interact. energy: 0.093 local terms energy: -379.808346 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -70.872 flat angles C4'-P-C4' energy: -76.651 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -114.823 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1318.458224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.458224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.788890 (E_RNA) where: Base-Base interactions energy: -937.286 where: short stacking energy: -374.980 Base-Backbone interact. energy: -1.428 local terms energy: -382.074373 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -75.769 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -116.369 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1294.234478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.234478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.834556 (E_RNA) where: Base-Base interactions energy: -926.979 where: short stacking energy: -371.487 Base-Backbone interact. energy: -0.229 local terms energy: -368.774815 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -112.498 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1293.099008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.099008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.634425 (E_RNA) where: Base-Base interactions energy: -926.446 where: short stacking energy: -375.579 Base-Backbone interact. energy: -0.439 local terms energy: -367.749480 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -113.013 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1225.162250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.162250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.035291 (E_RNA) where: Base-Base interactions energy: -878.065 where: short stacking energy: -344.709 Base-Backbone interact. energy: -2.442 local terms energy: -347.528620 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -73.794 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -105.653 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1208.779027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.779027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.434115 (E_RNA) where: Base-Base interactions energy: -869.149 where: short stacking energy: -343.818 Base-Backbone interact. energy: -1.153 local terms energy: -340.131875 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -103.916 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1152.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.494899 (E_RNA) where: Base-Base interactions energy: -828.209 where: short stacking energy: -326.840 Base-Backbone interact. energy: 0.933 local terms energy: -328.218888 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -98.737 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1130.079579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.079579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.264548 (E_RNA) where: Base-Base interactions energy: -801.175 where: short stacking energy: -315.383 Base-Backbone interact. energy: -1.246 local terms energy: -328.843519 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -97.889 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1089.548066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.548066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.080563 (E_RNA) where: Base-Base interactions energy: -761.004 where: short stacking energy: -306.431 Base-Backbone interact. energy: -2.117 local terms energy: -330.958956 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -92.533 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1022.669455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.669455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.515961 (E_RNA) where: Base-Base interactions energy: -750.816 where: short stacking energy: -309.702 Base-Backbone interact. energy: 3.564 local terms energy: -278.263433 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1347.200378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.200378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.810620 (E_RNA) where: Base-Base interactions energy: -972.113 where: short stacking energy: -396.778 Base-Backbone interact. energy: -1.527 local terms energy: -375.170104 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -118.112 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1316.267636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.267636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.554485 (E_RNA) where: Base-Base interactions energy: -940.044 where: short stacking energy: -380.155 Base-Backbone interact. energy: -0.247 local terms energy: -378.263365 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -81.468 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -112.388 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1297.326877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.819704 (E_RNA) where: Base-Base interactions energy: -929.066 where: short stacking energy: -398.253 Base-Backbone interact. energy: -0.152 local terms energy: -370.600986 where: bonds (distance) C4'-P energy: -73.768 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -113.887 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1271.906659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.906659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.897941 (E_RNA) where: Base-Base interactions energy: -913.798 where: short stacking energy: -365.877 Base-Backbone interact. energy: -3.266 local terms energy: -355.834424 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -107.134 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1220.124285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.190284 (E_RNA) where: Base-Base interactions energy: -878.965 where: short stacking energy: -343.828 Base-Backbone interact. energy: 0.582 local terms energy: -343.807487 where: bonds (distance) C4'-P energy: -67.291 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -102.725 Dist. restrs. and SS energy: 2.066 (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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1223.098550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.098550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.792397 (E_RNA) where: Base-Base interactions energy: -864.005 where: short stacking energy: -348.422 Base-Backbone interact. energy: -0.666 local terms energy: -359.183213 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -104.078 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1154.792523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.792523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.717256 (E_RNA) where: Base-Base interactions energy: -816.969 where: short stacking energy: -333.850 Base-Backbone interact. energy: -1.100 local terms energy: -338.648952 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -101.493 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1138.508303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.579099 (E_RNA) where: Base-Base interactions energy: -844.770 where: short stacking energy: -338.956 Base-Backbone interact. energy: -0.562 local terms energy: -296.246929 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -99.782 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1105.285845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.285845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.102810 (E_RNA) where: Base-Base interactions energy: -795.695 where: short stacking energy: -327.050 Base-Backbone interact. energy: -0.768 local terms energy: -311.640024 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -96.395 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1022.824348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.824348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.056166 (E_RNA) where: Base-Base interactions energy: -728.653 where: short stacking energy: -277.962 Base-Backbone interact. energy: -0.077 local terms energy: -298.325853 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1342.130086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.130086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.523875 (E_RNA) where: Base-Base interactions energy: -959.974 where: short stacking energy: -386.980 Base-Backbone interact. energy: -0.597 local terms energy: -382.953520 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -58.363 tors. eta vs tors. theta energy: -112.872 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1316.926714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.926714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.435978 (E_RNA) where: Base-Base interactions energy: -957.473 where: short stacking energy: -376.046 Base-Backbone interact. energy: 0.126 local terms energy: -362.089522 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -59.164 tors. eta vs tors. theta energy: -112.705 Dist. restrs. and SS energy: 2.509 (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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1294.463762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.463762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.963204 (E_RNA) where: Base-Base interactions energy: -941.338 where: short stacking energy: -382.963 Base-Backbone interact. energy: -0.257 local terms energy: -353.368254 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -72.794 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -110.460 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1270.212173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.212173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.075188 (E_RNA) where: Base-Base interactions energy: -915.821 where: short stacking energy: -361.561 Base-Backbone interact. energy: -0.371 local terms energy: -355.883061 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -109.613 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1225.669539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.669539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.094469 (E_RNA) where: Base-Base interactions energy: -883.513 where: short stacking energy: -358.667 Base-Backbone interact. energy: 0.504 local terms energy: -345.085422 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -103.583 Dist. restrs. and SS energy: 2.425 (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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1195.020872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.020872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.109749 (E_RNA) where: Base-Base interactions energy: -849.660 where: short stacking energy: -342.685 Base-Backbone interact. energy: 0.543 local terms energy: -347.992461 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -110.906 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1167.095803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.095803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.472634 (E_RNA) where: Base-Base interactions energy: -824.378 where: short stacking energy: -317.961 Base-Backbone interact. energy: -0.678 local terms energy: -344.417357 where: bonds (distance) C4'-P energy: -66.100 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -99.292 Dist. restrs. and SS energy: 2.377 (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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1128.673468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.673468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.498507 (E_RNA) where: Base-Base interactions energy: -811.943 where: short stacking energy: -325.181 Base-Backbone interact. energy: 3.401 local terms energy: -322.956741 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -91.847 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1120.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.374993 (E_RNA) where: Base-Base interactions energy: -809.315 where: short stacking energy: -317.269 Base-Backbone interact. energy: -1.108 local terms energy: -313.235295 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1006.136002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.136002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.277616 (E_RNA) where: Base-Base interactions energy: -732.912 where: short stacking energy: -280.601 Base-Backbone interact. energy: 0.632 local terms energy: -276.997039 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1332.562311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.562311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.015874 (E_RNA) where: Base-Base interactions energy: -959.761 where: short stacking energy: -380.229 Base-Backbone interact. energy: 0.172 local terms energy: -374.610297 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -118.199 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1334.144227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.144227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.760250 (E_RNA) where: Base-Base interactions energy: -966.623 where: short stacking energy: -392.627 Base-Backbone interact. energy: -1.362 local terms energy: -367.774904 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -76.688 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -119.963 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1302.835500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.835500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.435827 (E_RNA) where: Base-Base interactions energy: -934.173 where: short stacking energy: -380.557 Base-Backbone interact. energy: -0.487 local terms energy: -369.775920 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -53.413 tors. eta vs tors. theta energy: -116.223 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1242.000786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.000786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.020297 (E_RNA) where: Base-Base interactions energy: -894.297 where: short stacking energy: -357.280 Base-Backbone interact. energy: 0.590 local terms energy: -350.313361 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -102.696 Dist. restrs. and SS energy: 2.020 (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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1245.438711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.939832 (E_RNA) where: Base-Base interactions energy: -887.871 where: short stacking energy: -360.093 Base-Backbone interact. energy: -0.722 local terms energy: -359.347579 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -75.778 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -111.060 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1188.095211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.095211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.394338 (E_RNA) where: Base-Base interactions energy: -848.579 where: short stacking energy: -333.756 Base-Backbone interact. energy: -0.225 local terms energy: -341.590507 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -105.680 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1162.157925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.157925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.359152 (E_RNA) where: Base-Base interactions energy: -834.517 where: short stacking energy: -333.662 Base-Backbone interact. energy: 0.141 local terms energy: -329.983883 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -105.692 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1135.468087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.468087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.088815 (E_RNA) where: Base-Base interactions energy: -813.171 where: short stacking energy: -336.080 Base-Backbone interact. energy: -0.580 local terms energy: -323.337565 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -99.277 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1091.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.760163 (E_RNA) where: Base-Base interactions energy: -801.641 where: short stacking energy: -314.084 Base-Backbone interact. energy: -0.659 local terms energy: -292.460712 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1009.282226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.282226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.184808 (E_RNA) where: Base-Base interactions energy: -723.981 where: short stacking energy: -292.228 Base-Backbone interact. energy: -0.541 local terms energy: -288.663004 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 3.903 (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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1331.311239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.311239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.780875 (E_RNA) where: Base-Base interactions energy: -946.642 where: short stacking energy: -373.962 Base-Backbone interact. energy: -1.317 local terms energy: -384.821526 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -106.823 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1335.297001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.297001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.625808 (E_RNA) where: Base-Base interactions energy: -950.564 where: short stacking energy: -374.672 Base-Backbone interact. energy: -1.222 local terms energy: -385.840378 where: bonds (distance) C4'-P energy: -66.702 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1326.030931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.030931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.967492 (E_RNA) where: Base-Base interactions energy: -951.946 where: short stacking energy: -391.770 Base-Backbone interact. energy: -0.809 local terms energy: -375.211658 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -119.298 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1248.324871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.324871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.977627 (E_RNA) where: Base-Base interactions energy: -873.384 where: short stacking energy: -351.061 Base-Backbone interact. energy: -1.884 local terms energy: -375.709544 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -69.698 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -106.574 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1242.103379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.103379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.913300 (E_RNA) where: Base-Base interactions energy: -901.661 where: short stacking energy: -374.485 Base-Backbone interact. energy: -0.118 local terms energy: -342.134638 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -78.905 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -112.703 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1185.425519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.425519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.912401 (E_RNA) where: Base-Base interactions energy: -835.821 where: short stacking energy: -344.982 Base-Backbone interact. energy: -0.347 local terms energy: -351.744847 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -106.333 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1128.257789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.257789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.139145 (E_RNA) where: Base-Base interactions energy: -822.848 where: short stacking energy: -342.175 Base-Backbone interact. energy: 0.514 local terms energy: -308.804715 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -72.226 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: 2.881 (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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1148.804350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.804350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.262022 (E_RNA) where: Base-Base interactions energy: -821.685 where: short stacking energy: -334.104 Base-Backbone interact. energy: 0.635 local terms energy: -331.212091 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -104.763 Dist. restrs. and SS energy: 3.458 (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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1061.658118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.658118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.221669 (E_RNA) where: Base-Base interactions energy: -777.697 where: short stacking energy: -303.355 Base-Backbone interact. energy: -1.285 local terms energy: -286.238793 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -68.512 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -86.820 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. 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: -1055.661862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.661862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.951755 (E_RNA) where: Base-Base interactions energy: -776.837 where: short stacking energy: -303.791 Base-Backbone interact. energy: -0.410 local terms energy: -280.705112 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -90.693 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1336.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.389896 (E_RNA) where: Base-Base interactions energy: -956.911 where: short stacking energy: -379.872 Base-Backbone interact. energy: -1.142 local terms energy: -380.337418 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -84.096 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -110.743 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1326.042546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.042546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.043254 (E_RNA) where: Base-Base interactions energy: -937.371 where: short stacking energy: -393.295 Base-Backbone interact. energy: -0.394 local terms energy: -390.277943 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -81.878 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -117.175 Dist. restrs. and SS energy: 2.001 (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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1316.013002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.013002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.536185 (E_RNA) where: Base-Base interactions energy: -940.060 where: short stacking energy: -391.623 Base-Backbone interact. energy: -1.058 local terms energy: -376.417330 where: bonds (distance) C4'-P energy: -64.727 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -118.950 Dist. restrs. and SS energy: 1.523 (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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1223.567786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.567786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.087369 (E_RNA) where: Base-Base interactions energy: -885.533 where: short stacking energy: -352.269 Base-Backbone interact. energy: -0.452 local terms energy: -339.103143 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -100.582 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1230.775082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.775082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.358419 (E_RNA) where: Base-Base interactions energy: -864.275 where: short stacking energy: -356.519 Base-Backbone interact. energy: -1.384 local terms energy: -366.699711 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -74.848 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -108.362 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1166.729191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.729191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.578475 (E_RNA) where: Base-Base interactions energy: -834.222 where: short stacking energy: -334.735 Base-Backbone interact. energy: 2.337 local terms energy: -337.693288 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -104.307 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1143.514859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.514859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.122987 (E_RNA) where: Base-Base interactions energy: -824.020 where: short stacking energy: -322.364 Base-Backbone interact. energy: -0.607 local terms energy: -321.496552 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -98.463 Dist. restrs. and SS energy: 2.608 (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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1125.534183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.534183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.285038 (E_RNA) where: Base-Base interactions energy: -788.020 where: short stacking energy: -317.914 Base-Backbone interact. energy: -0.699 local terms energy: -339.108021 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -101.707 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1059.096625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.096625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.205799 (E_RNA) where: Base-Base interactions energy: -776.086 where: short stacking energy: -308.208 Base-Backbone interact. energy: 3.252 local terms energy: -296.722856 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1078.122525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.122525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.409701 (E_RNA) where: Base-Base interactions energy: -768.598 where: short stacking energy: -310.689 Base-Backbone interact. energy: -0.459 local terms energy: -310.352516 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1344.104949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.106443 (E_RNA) where: Base-Base interactions energy: -949.574 where: short stacking energy: -376.291 Base-Backbone interact. energy: -0.468 local terms energy: -396.065001 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -86.885 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -116.136 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1329.361212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.361212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.107618 (E_RNA) where: Base-Base interactions energy: -943.254 where: short stacking energy: -379.321 Base-Backbone interact. energy: -0.262 local terms energy: -387.591712 where: bonds (distance) C4'-P energy: -74.633 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -111.862 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1314.726218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.726218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.211431 (E_RNA) where: Base-Base interactions energy: -940.758 where: short stacking energy: -376.965 Base-Backbone interact. energy: -0.547 local terms energy: -375.905736 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -119.889 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1258.881028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.881028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.903095 (E_RNA) where: Base-Base interactions energy: -885.483 where: short stacking energy: -369.100 Base-Backbone interact. energy: -0.029 local terms energy: -376.390599 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -104.396 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1247.155250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.155250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.142455 (E_RNA) where: Base-Base interactions energy: -896.198 where: short stacking energy: -358.102 Base-Backbone interact. energy: -1.901 local terms energy: -350.043839 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -106.332 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: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1154.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.460093 (E_RNA) where: Base-Base interactions energy: -819.267 where: short stacking energy: -321.525 Base-Backbone interact. energy: -0.550 local terms energy: -337.643336 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -72.391 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -98.337 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1159.360386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.360386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.823969 (E_RNA) where: Base-Base interactions energy: -823.042 where: short stacking energy: -340.063 Base-Backbone interact. energy: -0.049 local terms energy: -338.733031 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -104.645 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1102.055099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.055099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.361153 (E_RNA) where: Base-Base interactions energy: -808.936 where: short stacking energy: -322.674 Base-Backbone interact. energy: -2.693 local terms energy: -294.732173 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -89.739 Dist. restrs. and SS energy: 4.306 (S_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: -1113.331171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.331171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.475844 (E_RNA) where: Base-Base interactions energy: -805.386 where: short stacking energy: -337.707 Base-Backbone interact. energy: -0.797 local terms energy: -310.293115 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -70.391 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -95.463 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1031.318753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.318753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.554350 (E_RNA) where: Base-Base interactions energy: -739.928 where: short stacking energy: -290.953 Base-Backbone interact. energy: 3.318 local terms energy: -296.943652 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -85.583 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1335.784138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.784138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.256912 (E_RNA) where: Base-Base interactions energy: -934.742 where: short stacking energy: -373.496 Base-Backbone interact. energy: -1.644 local terms energy: -400.871253 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -69.896 flat angles C4'-P-C4' energy: -80.629 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -120.701 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1318.343168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.343168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.335859 (E_RNA) where: Base-Base interactions energy: -945.690 where: short stacking energy: -389.309 Base-Backbone interact. energy: -0.575 local terms energy: -374.070740 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -114.137 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1305.954752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.954752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.959459 (E_RNA) where: Base-Base interactions energy: -943.130 where: short stacking energy: -376.235 Base-Backbone interact. energy: 1.210 local terms energy: -366.101789 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -112.443 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1268.227138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.227138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.733288 (E_RNA) where: Base-Base interactions energy: -911.141 where: short stacking energy: -371.313 Base-Backbone interact. energy: -0.426 local terms energy: -359.165834 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -109.261 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1234.042934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.042934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.133857 (E_RNA) where: Base-Base interactions energy: -879.055 where: short stacking energy: -354.680 Base-Backbone interact. energy: -0.680 local terms energy: -356.398997 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -107.113 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1195.294744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.294744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.853216 (E_RNA) where: Base-Base interactions energy: -856.720 where: short stacking energy: -362.200 Base-Backbone interact. energy: -0.058 local terms energy: -340.075122 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -72.145 flat angles C4'-P-C4' energy: -66.552 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -108.007 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1136.951322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.039750 (E_RNA) where: Base-Base interactions energy: -810.797 where: short stacking energy: -324.275 Base-Backbone interact. energy: -0.684 local terms energy: -327.558776 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -95.378 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1152.691523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.435981 (E_RNA) where: Base-Base interactions energy: -823.607 where: short stacking energy: -332.348 Base-Backbone interact. energy: -0.524 local terms energy: -331.304989 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -72.054 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -96.898 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1090.410347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.410347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.161604 (E_RNA) where: Base-Base interactions energy: -791.765 where: short stacking energy: -300.138 Base-Backbone interact. energy: -1.887 local terms energy: -298.509569 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1033.679388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.387897 (E_RNA) where: Base-Base interactions energy: -741.266 where: short stacking energy: -293.507 Base-Backbone interact. energy: 4.400 local terms energy: -300.989084 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -66.222 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -84.893 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1342.134998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.134998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.566537 (E_RNA) where: Base-Base interactions energy: -962.248 where: short stacking energy: -393.496 Base-Backbone interact. energy: -1.343 local terms energy: -379.975267 where: bonds (distance) C4'-P energy: -67.930 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -120.960 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1329.869753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.869753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.024449 (E_RNA) where: Base-Base interactions energy: -949.043 where: short stacking energy: -368.981 Base-Backbone interact. energy: -1.358 local terms energy: -380.623751 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -65.746 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -112.167 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1301.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.258081 (E_RNA) where: Base-Base interactions energy: -931.353 where: short stacking energy: -379.089 Base-Backbone interact. energy: -1.034 local terms energy: -370.870741 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -76.906 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -114.094 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1272.331508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.847751 (E_RNA) where: Base-Base interactions energy: -905.359 where: short stacking energy: -371.067 Base-Backbone interact. energy: 1.162 local terms energy: -370.650411 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -121.237 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1199.719573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.719573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.714708 (E_RNA) where: Base-Base interactions energy: -838.780 where: short stacking energy: -345.874 Base-Backbone interact. energy: -0.823 local terms energy: -362.112341 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -105.586 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1238.873867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.873867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.358815 (E_RNA) where: Base-Base interactions energy: -896.947 where: short stacking energy: -363.435 Base-Backbone interact. energy: -0.310 local terms energy: -344.102554 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -108.559 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1152.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.380234 (E_RNA) where: Base-Base interactions energy: -825.779 where: short stacking energy: -324.483 Base-Backbone interact. energy: 0.193 local terms energy: -329.793828 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -92.563 Dist. restrs. and SS energy: 2.736 (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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1117.242486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.242486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.983692 (E_RNA) where: Base-Base interactions energy: -799.582 where: short stacking energy: -327.861 Base-Backbone interact. energy: -0.250 local terms energy: -320.151206 where: bonds (distance) C4'-P energy: -65.654 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -94.542 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1046.314194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.314194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.512951 (E_RNA) where: Base-Base interactions energy: -754.608 where: short stacking energy: -299.534 Base-Backbone interact. energy: 0.220 local terms energy: -299.125301 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1075.646109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.646109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.092077 (E_RNA) where: Base-Base interactions energy: -786.798 where: short stacking energy: -316.569 Base-Backbone interact. energy: -0.617 local terms energy: -292.928315 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1340.757719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.757719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.540304 (E_RNA) where: Base-Base interactions energy: -946.678 where: short stacking energy: -392.230 Base-Backbone interact. energy: -0.601 local terms energy: -396.262080 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -83.883 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1330.110665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.110665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.767475 (E_RNA) where: Base-Base interactions energy: -972.592 where: short stacking energy: -391.100 Base-Backbone interact. energy: -1.093 local terms energy: -358.393460 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -75.542 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -115.555 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1316.112822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.453642 (E_RNA) where: Base-Base interactions energy: -940.621 where: short stacking energy: -363.149 Base-Backbone interact. energy: 2.356 local terms energy: -379.596512 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -79.550 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -114.500 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1258.997757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.997757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.858817 (E_RNA) where: Base-Base interactions energy: -892.644 where: short stacking energy: -364.837 Base-Backbone interact. energy: 0.069 local terms energy: -368.283902 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -112.461 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1214.077946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.077946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.731096 (E_RNA) where: Base-Base interactions energy: -860.898 where: short stacking energy: -348.067 Base-Backbone interact. energy: -0.426 local terms energy: -356.407380 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -105.022 Dist. restrs. and SS energy: 3.653 (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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1174.127964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.127964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.883933 (E_RNA) where: Base-Base interactions energy: -855.139 where: short stacking energy: -351.977 Base-Backbone interact. energy: -0.007 local terms energy: -320.738213 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -95.816 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1193.437036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.437036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.297229 (E_RNA) where: Base-Base interactions energy: -868.251 where: short stacking energy: -330.809 Base-Backbone interact. energy: -0.421 local terms energy: -326.625120 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -105.693 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1117.179147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.179147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.114417 (E_RNA) where: Base-Base interactions energy: -804.479 where: short stacking energy: -310.761 Base-Backbone interact. energy: -0.961 local terms energy: -313.673890 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -97.178 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1047.972642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.972642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.767569 (E_RNA) where: Base-Base interactions energy: -746.031 where: short stacking energy: -293.800 Base-Backbone interact. energy: -0.337 local terms energy: -304.399512 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -86.093 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1027.131531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.131531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.537270 (E_RNA) where: Base-Base interactions energy: -742.766 where: short stacking energy: -298.316 Base-Backbone interact. energy: -1.245 local terms energy: -286.536532 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -86.236 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1345.130850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.130850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.768896 (E_RNA) where: Base-Base interactions energy: -952.731 where: short stacking energy: -383.190 Base-Backbone interact. energy: 0.612 local terms energy: -394.650069 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -76.292 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -113.844 Dist. restrs. and SS energy: 1.638 (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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1321.026251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.026251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.799288 (E_RNA) where: Base-Base interactions energy: -925.591 where: short stacking energy: -377.181 Base-Backbone interact. energy: -1.927 local terms energy: -395.280886 where: bonds (distance) C4'-P energy: -75.794 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -78.394 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -123.042 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1301.779789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.779789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.662492 (E_RNA) where: Base-Base interactions energy: -938.017 where: short stacking energy: -381.743 Base-Backbone interact. energy: -2.152 local terms energy: -363.494010 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -114.945 Dist. restrs. and SS energy: 1.883 (S_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: 354 Temperature: 1.050000 Total energy: -1266.409424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.409424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.506814 (E_RNA) where: Base-Base interactions energy: -896.950 where: short stacking energy: -370.426 Base-Backbone interact. energy: -0.998 local terms energy: -369.558944 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -118.240 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1204.728371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.728371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.454444 (E_RNA) where: Base-Base interactions energy: -849.405 where: short stacking energy: -361.372 Base-Backbone interact. energy: -0.231 local terms energy: -356.818152 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -85.375 flat angles P-C4'-P energy: -46.942 tors. eta vs tors. theta energy: -106.296 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1195.515337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.515337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.441592 (E_RNA) where: Base-Base interactions energy: -849.087 where: short stacking energy: -346.125 Base-Backbone interact. energy: -0.075 local terms energy: -348.279643 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -112.754 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1177.842219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.842219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.157148 (E_RNA) where: Base-Base interactions energy: -842.643 where: short stacking energy: -344.342 Base-Backbone interact. energy: -0.183 local terms energy: -337.331429 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1124.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.021026 (E_RNA) where: Base-Base interactions energy: -802.897 where: short stacking energy: -323.761 Base-Backbone interact. energy: -0.581 local terms energy: -323.542704 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: 2.693 (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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1092.128772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.128772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.457391 (E_RNA) where: Base-Base interactions energy: -800.693 where: short stacking energy: -314.859 Base-Backbone interact. energy: 1.916 local terms energy: -297.680267 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -97.986 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1041.384284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.384284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.089145 (E_RNA) where: Base-Base interactions energy: -738.400 where: short stacking energy: -286.067 Base-Backbone interact. energy: 1.574 local terms energy: -306.263315 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -91.987 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1339.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.352746 (E_RNA) where: Base-Base interactions energy: -951.833 where: short stacking energy: -398.120 Base-Backbone interact. energy: -1.880 local terms energy: -387.639754 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -117.057 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1317.800806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.800806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.009259 (E_RNA) where: Base-Base interactions energy: -948.730 where: short stacking energy: -367.802 Base-Backbone interact. energy: 0.626 local terms energy: -370.905426 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -71.738 flat angles C4'-P-C4' energy: -75.236 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -110.092 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1292.629112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.629112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.015113 (E_RNA) where: Base-Base interactions energy: -923.577 where: short stacking energy: -367.931 Base-Backbone interact. energy: -1.039 local terms energy: -370.399391 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -58.835 flat angles C4'-P-C4' energy: -74.160 flat angles P-C4'-P energy: -52.929 tors. eta vs tors. theta energy: -115.777 Dist. restrs. and SS energy: 2.386 (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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1251.760765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.760765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.715437 (E_RNA) where: Base-Base interactions energy: -896.617 where: short stacking energy: -362.475 Base-Backbone interact. energy: -0.543 local terms energy: -356.555728 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -67.323 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -101.239 Dist. restrs. and SS energy: 1.955 (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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1251.591140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.591140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.715866 (E_RNA) where: Base-Base interactions energy: -890.411 where: short stacking energy: -371.951 Base-Backbone interact. energy: 0.018 local terms energy: -363.322738 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -114.863 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1208.827732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.827732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.362357 (E_RNA) where: Base-Base interactions energy: -867.959 where: short stacking energy: -363.978 Base-Backbone interact. energy: -0.054 local terms energy: -343.348747 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -113.797 Dist. restrs. and SS energy: 2.535 (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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1204.636158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.636158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.074967 (E_RNA) where: Base-Base interactions energy: -863.011 where: short stacking energy: -348.387 Base-Backbone interact. energy: -0.529 local terms energy: -343.535151 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 2.439 (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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1115.635042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.635042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.981825 (E_RNA) where: Base-Base interactions energy: -819.746 where: short stacking energy: -339.282 Base-Backbone interact. energy: -1.707 local terms energy: -296.529063 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -103.296 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1052.965820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.965820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.530056 (E_RNA) where: Base-Base interactions energy: -765.347 where: short stacking energy: -317.169 Base-Backbone interact. energy: -0.556 local terms energy: -289.627453 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -89.494 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: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1058.063057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.063057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.928921 (E_RNA) where: Base-Base interactions energy: -757.712 where: short stacking energy: -310.752 Base-Backbone interact. energy: -2.034 local terms energy: -300.183259 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -85.107 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1341.207723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.207723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.405886 (E_RNA) where: Base-Base interactions energy: -969.471 where: short stacking energy: -376.633 Base-Backbone interact. energy: -1.336 local terms energy: -373.978465 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -71.208 flat angles C4'-P-C4' energy: -75.391 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -108.045 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1320.180260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.180260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.332572 (E_RNA) where: Base-Base interactions energy: -934.868 where: short stacking energy: -379.519 Base-Backbone interact. energy: -0.942 local terms energy: -385.522402 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -113.242 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1289.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.791186 (E_RNA) where: Base-Base interactions energy: -923.912 where: short stacking energy: -394.711 Base-Backbone interact. energy: -0.777 local terms energy: -367.102702 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -118.846 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1233.577134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.577134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.698650 (E_RNA) where: Base-Base interactions energy: -879.863 where: short stacking energy: -365.003 Base-Backbone interact. energy: -0.839 local terms energy: -355.996669 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -109.059 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1249.166806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.166806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.125757 (E_RNA) where: Base-Base interactions energy: -888.583 where: short stacking energy: -368.226 Base-Backbone interact. energy: -0.327 local terms energy: -362.216342 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -110.323 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1176.737562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.737562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.248212 (E_RNA) where: Base-Base interactions energy: -830.930 where: short stacking energy: -332.156 Base-Backbone interact. energy: 1.085 local terms energy: -350.403387 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -101.854 Dist. restrs. and SS energy: 3.511 (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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1196.389637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.389637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.643093 (E_RNA) where: Base-Base interactions energy: -871.457 where: short stacking energy: -354.944 Base-Backbone interact. energy: 5.371 local terms energy: -333.557474 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -74.250 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -111.491 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1133.461089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.461089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.107089 (E_RNA) where: Base-Base interactions energy: -803.235 where: short stacking energy: -327.164 Base-Backbone interact. energy: -0.614 local terms energy: -333.258057 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -101.861 Dist. restrs. and SS energy: 3.646 (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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1042.142163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.142163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.889675 (E_RNA) where: Base-Base interactions energy: -763.135 where: short stacking energy: -305.434 Base-Backbone interact. energy: -0.235 local terms energy: -283.522389 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1085.681451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.681451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.499984 (E_RNA) where: Base-Base interactions energy: -761.909 where: short stacking energy: -318.422 Base-Backbone interact. energy: -0.642 local terms energy: -327.948840 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -95.496 Dist. restrs. and SS energy: 4.819 (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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1350.462880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.462880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.115435 (E_RNA) where: Base-Base interactions energy: -979.249 where: short stacking energy: -372.255 Base-Backbone interact. energy: -1.280 local terms energy: -371.981518 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -108.276 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1301.718110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.925923 (E_RNA) where: Base-Base interactions energy: -927.964 where: short stacking energy: -360.352 Base-Backbone interact. energy: 0.125 local terms energy: -375.086307 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -59.210 tors. eta vs tors. theta energy: -107.400 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1314.929696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.568581 (E_RNA) where: Base-Base interactions energy: -937.541 where: short stacking energy: -367.743 Base-Backbone interact. energy: 1.483 local terms energy: -380.510500 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -77.526 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -113.852 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1252.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.322892 (E_RNA) where: Base-Base interactions energy: -890.635 where: short stacking energy: -356.197 Base-Backbone interact. energy: -0.457 local terms energy: -363.230650 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -65.050 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: -108.975 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1208.888689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.682781 (E_RNA) where: Base-Base interactions energy: -844.923 where: short stacking energy: -345.022 Base-Backbone interact. energy: -0.078 local terms energy: -365.682097 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -58.045 tors. eta vs tors. theta energy: -113.803 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1223.499025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.499025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.653587 (E_RNA) where: Base-Base interactions energy: -882.594 where: short stacking energy: -365.433 Base-Backbone interact. energy: 2.015 local terms energy: -344.075361 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -112.903 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1154.494272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.494272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.942609 (E_RNA) where: Base-Base interactions energy: -823.305 where: short stacking energy: -342.363 Base-Backbone interact. energy: 1.694 local terms energy: -340.331595 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -112.048 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1117.955712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.955712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.817111 (E_RNA) where: Base-Base interactions energy: -816.864 where: short stacking energy: -327.484 Base-Backbone interact. energy: -0.297 local terms energy: -303.655176 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -104.822 Dist. restrs. and SS energy: 2.861 (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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1056.388002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.388002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.604175 (E_RNA) where: Base-Base interactions energy: -771.876 where: short stacking energy: -297.587 Base-Backbone interact. energy: 0.960 local terms energy: -288.688361 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -87.648 Dist. restrs. and SS energy: 3.216 (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: 357 Temperature: 1.350000 Total energy: -1044.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.004253 (E_RNA) where: Base-Base interactions energy: -742.374 where: short stacking energy: -295.769 Base-Backbone interact. energy: -0.433 local terms energy: -305.196667 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -95.077 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1324.791099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.791099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.557275 (E_RNA) where: Base-Base interactions energy: -951.757 where: short stacking energy: -378.550 Base-Backbone interact. energy: 2.303 local terms energy: -377.103040 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -114.046 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1304.594371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.594371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.926466 (E_RNA) where: Base-Base interactions energy: -937.921 where: short stacking energy: -363.978 Base-Backbone interact. energy: -0.639 local terms energy: -370.802863 where: bonds (distance) C4'-P energy: -67.840 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -110.007 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1299.415146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.415146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.530430 (E_RNA) where: Base-Base interactions energy: -924.383 where: short stacking energy: -378.506 Base-Backbone interact. energy: 0.529 local terms energy: -377.677191 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -76.907 flat angles P-C4'-P energy: -56.709 tors. eta vs tors. theta energy: -119.121 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1259.771101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.771101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.711091 (E_RNA) where: Base-Base interactions energy: -900.030 where: short stacking energy: -358.117 Base-Backbone interact. energy: -0.871 local terms energy: -361.809602 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -111.832 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1219.090853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.090853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.853996 (E_RNA) where: Base-Base interactions energy: -861.718 where: short stacking energy: -347.847 Base-Backbone interact. energy: -2.417 local terms energy: -356.718802 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -108.234 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1223.901653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.901653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.093693 (E_RNA) where: Base-Base interactions energy: -890.966 where: short stacking energy: -376.983 Base-Backbone interact. energy: -1.196 local terms energy: -333.931468 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -111.286 Dist. restrs. and SS energy: 2.192 (S_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: 358 Temperature: 1.200000 Total energy: -1125.802462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.802462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.911696 (E_RNA) where: Base-Base interactions energy: -816.320 where: short stacking energy: -327.723 Base-Backbone interact. energy: -0.166 local terms energy: -313.426509 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -99.247 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1121.781882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.781882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.896436 (E_RNA) where: Base-Base interactions energy: -795.071 where: short stacking energy: -326.399 Base-Backbone interact. energy: -0.311 local terms energy: -328.514740 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -105.172 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1058.505195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.505195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.278792 (E_RNA) where: Base-Base interactions energy: -762.132 where: short stacking energy: -301.321 Base-Backbone interact. energy: 0.426 local terms energy: -299.572436 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -95.514 Dist. restrs. and SS energy: 2.774 (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: 358 Temperature: 1.350000 Total energy: -1057.123262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.123262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.829483 (E_RNA) where: Base-Base interactions energy: -771.606 where: short stacking energy: -323.523 Base-Backbone interact. energy: 1.273 local terms energy: -290.496931 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -91.933 Dist. restrs. and SS energy: 3.706 (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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1325.842139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.842139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.984644 (E_RNA) where: Base-Base interactions energy: -931.638 where: short stacking energy: -374.142 Base-Backbone interact. energy: -0.273 local terms energy: -395.073033 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -117.370 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1315.506521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.506521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.865961 (E_RNA) where: Base-Base interactions energy: -945.860 where: short stacking energy: -382.869 Base-Backbone interact. energy: 0.553 local terms energy: -371.716069 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -112.164 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1271.923244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.923244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.234696 (E_RNA) where: Base-Base interactions energy: -905.178 where: short stacking energy: -360.255 Base-Backbone interact. energy: -0.796 local terms energy: -367.260048 where: bonds (distance) C4'-P energy: -70.285 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -112.467 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1294.639784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.639784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.004333 (E_RNA) where: Base-Base interactions energy: -930.725 where: short stacking energy: -381.598 Base-Backbone interact. energy: -1.999 local terms energy: -364.279788 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -115.358 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1210.515148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.515148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.305539 (E_RNA) where: Base-Base interactions energy: -855.704 where: short stacking energy: -362.227 Base-Backbone interact. energy: -2.445 local terms energy: -355.156334 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -114.580 Dist. restrs. and SS energy: 2.790 (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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1220.135303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.135303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.138219 (E_RNA) where: Base-Base interactions energy: -866.173 where: short stacking energy: -359.029 Base-Backbone interact. energy: -0.027 local terms energy: -355.938118 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -103.775 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1186.319786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.319786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.972497 (E_RNA) where: Base-Base interactions energy: -860.073 where: short stacking energy: -340.329 Base-Backbone interact. energy: -1.430 local terms energy: -326.469851 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -106.010 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1128.552327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.552327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.586063 (E_RNA) where: Base-Base interactions energy: -812.033 where: short stacking energy: -319.279 Base-Backbone interact. energy: -0.343 local terms energy: -318.210005 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -93.285 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1099.223029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.223029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.435703 (E_RNA) where: Base-Base interactions energy: -790.072 where: short stacking energy: -324.188 Base-Backbone interact. energy: 2.869 local terms energy: -314.232745 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1042.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.999696 (E_RNA) where: Base-Base interactions energy: -762.090 where: short stacking energy: -297.212 Base-Backbone interact. energy: 3.497 local terms energy: -286.407290 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1333.800913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.800913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.182632 (E_RNA) where: Base-Base interactions energy: -944.451 where: short stacking energy: -396.219 Base-Backbone interact. energy: -0.106 local terms energy: -391.625662 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -119.331 Dist. restrs. and SS energy: 2.382 (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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1313.907889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.907889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.561885 (E_RNA) where: Base-Base interactions energy: -945.048 where: short stacking energy: -374.754 Base-Backbone interact. energy: -0.828 local terms energy: -369.686218 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -112.708 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1275.026883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.026883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.254432 (E_RNA) where: Base-Base interactions energy: -915.257 where: short stacking energy: -365.845 Base-Backbone interact. energy: -0.573 local terms energy: -360.424988 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -68.131 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -113.594 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1278.492561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.492561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.618425 (E_RNA) where: Base-Base interactions energy: -910.529 where: short stacking energy: -375.664 Base-Backbone interact. energy: 1.697 local terms energy: -371.786041 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -112.678 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1224.057138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.057138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.908551 (E_RNA) where: Base-Base interactions energy: -882.048 where: short stacking energy: -357.804 Base-Backbone interact. energy: -1.089 local terms energy: -342.771708 where: bonds (distance) C4'-P energy: -62.816 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -100.384 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) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1192.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.083533 (E_RNA) where: Base-Base interactions energy: -848.240 where: short stacking energy: -350.868 Base-Backbone interact. energy: -2.144 local terms energy: -344.699146 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1173.139515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.139515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.029333 (E_RNA) where: Base-Base interactions energy: -835.664 where: short stacking energy: -345.834 Base-Backbone interact. energy: -0.605 local terms energy: -339.759867 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -103.910 Dist. restrs. and SS energy: 2.890 (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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1113.302430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.302430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.907314 (E_RNA) where: Base-Base interactions energy: -806.171 where: short stacking energy: -325.019 Base-Backbone interact. energy: -0.057 local terms energy: -309.678638 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: 2.605 (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: 360 Temperature: 1.300000 Total energy: -1103.580236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.580236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.142326 (E_RNA) where: Base-Base interactions energy: -790.848 where: short stacking energy: -323.643 Base-Backbone interact. energy: 0.165 local terms energy: -316.459132 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -92.665 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1040.113103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.113103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.913971 (E_RNA) where: Base-Base interactions energy: -753.507 where: short stacking energy: -295.274 Base-Backbone interact. energy: 1.302 local terms energy: -290.708435 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -83.719 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1340.309916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.309916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.284037 (E_RNA) where: Base-Base interactions energy: -949.296 where: short stacking energy: -390.323 Base-Backbone interact. energy: -0.158 local terms energy: -392.830850 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -114.102 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1318.000195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.000195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.254287 (E_RNA) where: Base-Base interactions energy: -944.566 where: short stacking energy: -374.148 Base-Backbone interact. energy: 0.277 local terms energy: -374.965307 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -57.199 tors. eta vs tors. theta energy: -114.708 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1276.703499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.703499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.094380 (E_RNA) where: Base-Base interactions energy: -897.273 where: short stacking energy: -372.895 Base-Backbone interact. energy: -0.476 local terms energy: -380.344968 where: bonds (distance) C4'-P energy: -64.879 bonds (distance) P-C4' energy: -69.052 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -108.110 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1252.346634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.346634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.716309 (E_RNA) where: Base-Base interactions energy: -894.589 where: short stacking energy: -360.342 Base-Backbone interact. energy: -0.025 local terms energy: -359.102508 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1257.578349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.578349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.241188 (E_RNA) where: Base-Base interactions energy: -899.279 where: short stacking energy: -372.496 Base-Backbone interact. energy: -1.019 local terms energy: -359.942592 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -76.314 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -115.165 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. 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: -1194.241522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.241522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.358752 (E_RNA) where: Base-Base interactions energy: -847.250 where: short stacking energy: -355.185 Base-Backbone interact. energy: -1.589 local terms energy: -348.519081 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -105.110 Dist. restrs. and SS energy: 3.117 (S_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: 361 Temperature: 1.200000 Total energy: -1160.564581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.564581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.233758 (E_RNA) where: Base-Base interactions energy: -849.835 where: short stacking energy: -333.270 Base-Backbone interact. energy: -0.792 local terms energy: -311.606583 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -100.331 Dist. restrs. and SS energy: 1.669 (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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1147.663574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.663574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.402529 (E_RNA) where: Base-Base interactions energy: -805.830 where: short stacking energy: -324.846 Base-Backbone interact. energy: -0.151 local terms energy: -344.421322 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -94.115 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1043.885332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.885332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.529337 (E_RNA) where: Base-Base interactions energy: -738.368 where: short stacking energy: -280.507 Base-Backbone interact. energy: -1.220 local terms energy: -305.941279 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -85.827 Dist. restrs. and SS energy: 1.644 (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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1025.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.958629 (E_RNA) where: Base-Base interactions energy: -741.437 where: short stacking energy: -283.415 Base-Backbone interact. energy: -0.659 local terms energy: -286.862335 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -87.816 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1340.057863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.057863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.500476 (E_RNA) where: Base-Base interactions energy: -945.161 where: short stacking energy: -408.166 Base-Backbone interact. energy: 1.307 local terms energy: -397.645906 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -77.402 flat angles P-C4'-P energy: -61.659 tors. eta vs tors. theta energy: -118.260 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1321.229527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.229527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.899116 (E_RNA) where: Base-Base interactions energy: -932.692 where: short stacking energy: -377.359 Base-Backbone interact. energy: -0.139 local terms energy: -390.067949 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -67.949 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -61.001 tors. eta vs tors. theta energy: -113.968 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1280.355426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.355426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.805757 (E_RNA) where: Base-Base interactions energy: -908.668 where: short stacking energy: -366.108 Base-Backbone interact. energy: -1.710 local terms energy: -371.428255 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -112.028 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1285.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.455793 (E_RNA) where: Base-Base interactions energy: -913.691 where: short stacking energy: -381.072 Base-Backbone interact. energy: -0.246 local terms energy: -373.518455 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -110.714 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1228.313327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.313327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.288228 (E_RNA) where: Base-Base interactions energy: -873.968 where: short stacking energy: -341.633 Base-Backbone interact. energy: -1.484 local terms energy: -354.836276 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -110.028 Dist. restrs. and SS energy: 1.975 (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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1169.819433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.819433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.285772 (E_RNA) where: Base-Base interactions energy: -828.523 where: short stacking energy: -337.076 Base-Backbone interact. energy: -0.828 local terms energy: -342.934535 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -102.351 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1168.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.151004 (E_RNA) where: Base-Base interactions energy: -819.211 where: short stacking energy: -347.486 Base-Backbone interact. energy: -0.016 local terms energy: -352.273028 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -107.322 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1127.651272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.651272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.650877 (E_RNA) where: Base-Base interactions energy: -811.974 where: short stacking energy: -330.745 Base-Backbone interact. energy: -0.418 local terms energy: -317.259237 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -101.368 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. 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: -1038.056572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.056572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.682492 (E_RNA) where: Base-Base interactions energy: -739.554 where: short stacking energy: -304.919 Base-Backbone interact. energy: -1.252 local terms energy: -300.095016 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1042.157832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.157832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.549731 (E_RNA) where: Base-Base interactions energy: -745.117 where: short stacking energy: -295.132 Base-Backbone interact. energy: -0.424 local terms energy: -299.008607 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -81.861 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1327.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.632824 (E_RNA) where: Base-Base interactions energy: -930.669 where: short stacking energy: -392.313 Base-Backbone interact. energy: -0.267 local terms energy: -397.696735 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -62.654 tors. eta vs tors. theta energy: -114.750 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1307.552912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.552912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.609673 (E_RNA) where: Base-Base interactions energy: -929.084 where: short stacking energy: -377.023 Base-Backbone interact. energy: -0.695 local terms energy: -379.831117 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -63.152 tors. eta vs tors. theta energy: -114.160 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1278.487246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.487246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.629746 (E_RNA) where: Base-Base interactions energy: -932.038 where: short stacking energy: -370.331 Base-Backbone interact. energy: -0.293 local terms energy: -348.299480 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -72.381 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -106.333 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1260.307460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.307460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.061150 (E_RNA) where: Base-Base interactions energy: -898.920 where: short stacking energy: -366.236 Base-Backbone interact. energy: -2.305 local terms energy: -361.836428 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -56.646 tors. eta vs tors. theta energy: -110.049 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1243.637893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.637893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.470224 (E_RNA) where: Base-Base interactions energy: -898.177 where: short stacking energy: -376.149 Base-Backbone interact. energy: -0.761 local terms energy: -346.532099 where: bonds (distance) C4'-P energy: -64.152 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -110.130 Dist. restrs. and SS energy: 1.832 (S_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: 363 Temperature: 1.150000 Total energy: -1185.553132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.553132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.225435 (E_RNA) where: Base-Base interactions energy: -863.051 where: short stacking energy: -334.022 Base-Backbone interact. energy: 0.989 local terms energy: -325.162874 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -104.229 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1176.321029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.321029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.710770 (E_RNA) where: Base-Base interactions energy: -844.284 where: short stacking energy: -337.677 Base-Backbone interact. energy: -0.074 local terms energy: -334.353112 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -78.309 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -104.656 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1076.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.453067 (E_RNA) where: Base-Base interactions energy: -784.773 where: short stacking energy: -311.469 Base-Backbone interact. energy: 0.258 local terms energy: -294.938205 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -82.593 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1098.833007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.833007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.508348 (E_RNA) where: Base-Base interactions energy: -787.900 where: short stacking energy: -312.697 Base-Backbone interact. energy: -2.280 local terms energy: -312.328281 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -103.988 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1041.760307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.760307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.084125 (E_RNA) where: Base-Base interactions energy: -760.974 where: short stacking energy: -297.518 Base-Backbone interact. energy: 0.625 local terms energy: -283.734937 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -86.351 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1348.984036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.984036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.677575 (E_RNA) where: Base-Base interactions energy: -949.780 where: short stacking energy: -385.139 Base-Backbone interact. energy: -2.119 local terms energy: -398.777906 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -75.865 flat angles C4'-P-C4' energy: -78.382 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -123.526 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1309.995312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.995312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.736678 (E_RNA) where: Base-Base interactions energy: -923.212 where: short stacking energy: -379.362 Base-Backbone interact. energy: -1.883 local terms energy: -386.641116 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -77.699 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -118.330 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1301.090824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.090824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.217246 (E_RNA) where: Base-Base interactions energy: -924.979 where: short stacking energy: -371.768 Base-Backbone interact. energy: -0.326 local terms energy: -377.912685 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -117.714 Dist. restrs. and SS energy: 2.126 (S_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: -1272.333103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.333103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.875172 (E_RNA) where: Base-Base interactions energy: -917.322 where: short stacking energy: -366.142 Base-Backbone interact. energy: 0.906 local terms energy: -358.709179 where: bonds (distance) C4'-P energy: -68.463 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -104.800 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1233.030296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.030296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.687601 (E_RNA) where: Base-Base interactions energy: -885.543 where: short stacking energy: -358.563 Base-Backbone interact. energy: -1.070 local terms energy: -349.579044 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -76.442 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -108.442 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1178.269331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.269331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.672100 (E_RNA) where: Base-Base interactions energy: -831.623 where: short stacking energy: -347.327 Base-Backbone interact. energy: -0.391 local terms energy: -348.658749 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -111.459 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1170.657250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.657250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.913245 (E_RNA) where: Base-Base interactions energy: -851.659 where: short stacking energy: -338.091 Base-Backbone interact. energy: 0.087 local terms energy: -321.341675 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -104.038 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1050.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.652553 (E_RNA) where: Base-Base interactions energy: -774.510 where: short stacking energy: -304.548 Base-Backbone interact. energy: 3.361 local terms energy: -281.504189 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -74.763 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1089.296134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.296134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.206734 (E_RNA) where: Base-Base interactions energy: -786.012 where: short stacking energy: -309.451 Base-Backbone interact. energy: -1.802 local terms energy: -302.393340 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -94.828 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1056.523457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.523457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.278185 (E_RNA) where: Base-Base interactions energy: -773.266 where: short stacking energy: -311.036 Base-Backbone interact. energy: -0.766 local terms energy: -285.246385 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -48.826 tors. eta vs tors. theta energy: -92.396 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1340.948140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.948140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.007039 (E_RNA) where: Base-Base interactions energy: -934.564 where: short stacking energy: -390.806 Base-Backbone interact. energy: -1.527 local terms energy: -406.915842 where: bonds (distance) C4'-P energy: -72.078 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -121.010 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1308.545448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.545448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.425621 (E_RNA) where: Base-Base interactions energy: -930.141 where: short stacking energy: -383.660 Base-Backbone interact. energy: -0.397 local terms energy: -380.887479 where: bonds (distance) C4'-P energy: -70.156 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -120.530 Dist. restrs. and SS energy: 2.880 (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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1265.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.027236 (E_RNA) where: Base-Base interactions energy: -899.766 where: short stacking energy: -353.415 Base-Backbone interact. energy: -0.834 local terms energy: -365.427814 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -108.142 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1254.356237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.356237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.178083 (E_RNA) where: Base-Base interactions energy: -894.244 where: short stacking energy: -368.682 Base-Backbone interact. energy: -0.315 local terms energy: -361.618536 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -78.086 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -116.283 Dist. restrs. and SS energy: 1.822 (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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1222.816220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.816220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.349756 (E_RNA) where: Base-Base interactions energy: -865.970 where: short stacking energy: -342.929 Base-Backbone interact. energy: -1.020 local terms energy: -358.359558 where: bonds (distance) C4'-P energy: -69.703 bonds (distance) P-C4' energy: -62.814 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -100.168 Dist. restrs. and SS energy: 2.534 (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: 365 Temperature: 1.150000 Total energy: -1202.755819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.755819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.625091 (E_RNA) where: Base-Base interactions energy: -854.320 where: short stacking energy: -345.129 Base-Backbone interact. energy: -0.706 local terms energy: -349.599182 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -101.638 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1151.364388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.364388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.249711 (E_RNA) where: Base-Base interactions energy: -809.959 where: short stacking energy: -325.591 Base-Backbone interact. energy: -0.843 local terms energy: -342.448173 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -74.670 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -99.190 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1110.568384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.568384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.534909 (E_RNA) where: Base-Base interactions energy: -789.009 where: short stacking energy: -318.236 Base-Backbone interact. energy: -0.923 local terms energy: -322.602339 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -94.761 Dist. restrs. and SS energy: 1.967 (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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1039.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.603490 (E_RNA) where: Base-Base interactions energy: -742.758 where: short stacking energy: -294.943 Base-Backbone interact. energy: -1.636 local terms energy: -301.135066 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -81.576 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1065.751707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.751707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.522367 (E_RNA) where: Base-Base interactions energy: -744.961 where: short stacking energy: -301.320 Base-Backbone interact. energy: -0.467 local terms energy: -323.094360 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -96.531 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1348.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.490228 (E_RNA) where: Base-Base interactions energy: -952.610 where: short stacking energy: -383.105 Base-Backbone interact. energy: -2.865 local terms energy: -395.015084 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -117.102 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: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1303.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.242887 (E_RNA) where: Base-Base interactions energy: -930.963 where: short stacking energy: -386.511 Base-Backbone interact. energy: -2.436 local terms energy: -371.844225 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -74.554 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -110.203 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1291.131657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.131657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.890934 (E_RNA) where: Base-Base interactions energy: -911.113 where: short stacking energy: -359.949 Base-Backbone interact. energy: -0.551 local terms energy: -382.227359 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -109.446 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1275.105620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.918540 (E_RNA) where: Base-Base interactions energy: -906.740 where: short stacking energy: -354.865 Base-Backbone interact. energy: 0.025 local terms energy: -369.203798 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -74.052 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -59.562 tors. eta vs tors. theta energy: -109.447 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1203.290579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.290579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.462930 (E_RNA) where: Base-Base interactions energy: -860.507 where: short stacking energy: -343.911 Base-Backbone interact. energy: 1.803 local terms energy: -346.759188 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -103.704 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1209.778145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.778145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.851737 (E_RNA) where: Base-Base interactions energy: -870.053 where: short stacking energy: -344.834 Base-Backbone interact. energy: -0.961 local terms energy: -340.837392 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -102.975 Dist. restrs. and SS energy: 2.074 (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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1131.616906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.616906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.811683 (E_RNA) where: Base-Base interactions energy: -825.808 where: short stacking energy: -339.691 Base-Backbone interact. energy: 0.340 local terms energy: -308.343061 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 2.195 (S_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: -1128.387614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.387614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.272356 (E_RNA) where: Base-Base interactions energy: -814.140 where: short stacking energy: -323.217 Base-Backbone interact. energy: -1.991 local terms energy: -314.140732 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -87.918 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1079.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.993283 (E_RNA) where: Base-Base interactions energy: -789.917 where: short stacking energy: -316.738 Base-Backbone interact. energy: -1.361 local terms energy: -290.715586 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -94.554 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1023.492433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.492433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.742163 (E_RNA) where: Base-Base interactions energy: -739.178 where: short stacking energy: -281.983 Base-Backbone interact. energy: 4.975 local terms energy: -293.538745 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -87.481 Dist. restrs. and SS energy: 4.250 (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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1336.709080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.709080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.828908 (E_RNA) where: Base-Base interactions energy: -945.619 where: short stacking energy: -387.199 Base-Backbone interact. energy: -0.490 local terms energy: -391.719839 where: bonds (distance) C4'-P energy: -77.361 bonds (distance) P-C4' energy: -76.239 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -108.974 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1320.484116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.484116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.447071 (E_RNA) where: Base-Base interactions energy: -925.354 where: short stacking energy: -376.117 Base-Backbone interact. energy: -2.059 local terms energy: -395.033357 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -78.896 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -118.285 Dist. restrs. and SS energy: 1.963 (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: 367 Temperature: 1.000000 Total energy: -1286.653444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.653444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.622107 (E_RNA) where: Base-Base interactions energy: -909.788 where: short stacking energy: -375.576 Base-Backbone interact. energy: -1.225 local terms energy: -377.608736 where: bonds (distance) C4'-P energy: -63.900 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -76.041 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 1.969 (S_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: 367 Temperature: 1.050000 Total energy: -1253.673842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.673842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.848272 (E_RNA) where: Base-Base interactions energy: -891.688 where: short stacking energy: -357.822 Base-Backbone interact. energy: -0.531 local terms energy: -363.630209 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -113.548 Dist. restrs. and SS energy: 2.174 (S_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: 367 Temperature: 1.100000 Total energy: -1219.030988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.030988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.603679 (E_RNA) where: Base-Base interactions energy: -876.787 where: short stacking energy: -363.102 Base-Backbone interact. energy: -0.371 local terms energy: -344.445818 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -75.313 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -114.408 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1195.604348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.604348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.536089 (E_RNA) where: Base-Base interactions energy: -865.818 where: short stacking energy: -342.957 Base-Backbone interact. energy: -2.105 local terms energy: -329.613294 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -100.796 Dist. restrs. and SS energy: 1.932 (S_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: 367 Temperature: 1.200000 Total energy: -1135.006699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.006699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.229574 (E_RNA) where: Base-Base interactions energy: -806.721 where: short stacking energy: -323.745 Base-Backbone interact. energy: -0.869 local terms energy: -329.640052 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -54.612 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1124.039012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.039012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.719108 (E_RNA) where: Base-Base interactions energy: -814.753 where: short stacking energy: -331.325 Base-Backbone interact. energy: -1.015 local terms energy: -310.951141 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -97.494 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1092.904314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.904314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.458463 (E_RNA) where: Base-Base interactions energy: -780.856 where: short stacking energy: -325.277 Base-Backbone interact. energy: 0.214 local terms energy: -314.817164 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -95.348 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1042.321475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.321475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.617607 (E_RNA) where: Base-Base interactions energy: -753.555 where: short stacking energy: -308.605 Base-Backbone interact. energy: -1.736 local terms energy: -296.326693 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -85.388 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1325.698261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.698261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.385678 (E_RNA) where: Base-Base interactions energy: -945.240 where: short stacking energy: -385.045 Base-Backbone interact. energy: 0.045 local terms energy: -382.190014 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -113.652 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1306.713015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.713015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.129532 (E_RNA) where: Base-Base interactions energy: -936.644 where: short stacking energy: -386.609 Base-Backbone interact. energy: -0.635 local terms energy: -371.850741 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -110.519 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1291.670051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.670051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.390747 (E_RNA) where: Base-Base interactions energy: -920.202 where: short stacking energy: -371.185 Base-Backbone interact. energy: -0.528 local terms energy: -372.660983 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -112.273 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1267.283653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.283653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.552472 (E_RNA) where: Base-Base interactions energy: -919.751 where: short stacking energy: -389.500 Base-Backbone interact. energy: 1.439 local terms energy: -352.476007 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -112.279 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1213.224247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.224247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.050086 (E_RNA) where: Base-Base interactions energy: -859.919 where: short stacking energy: -364.298 Base-Backbone interact. energy: -0.118 local terms energy: -356.013769 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -111.521 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1223.698610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.698610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.143168 (E_RNA) where: Base-Base interactions energy: -871.436 where: short stacking energy: -348.037 Base-Backbone interact. energy: -0.588 local terms energy: -354.119862 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -104.371 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1143.645640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.645640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.185226 (E_RNA) where: Base-Base interactions energy: -831.120 where: short stacking energy: -342.923 Base-Backbone interact. energy: -1.078 local terms energy: -313.986995 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -103.234 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1133.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.742958 (E_RNA) where: Base-Base interactions energy: -822.287 where: short stacking energy: -333.959 Base-Backbone interact. energy: -0.682 local terms energy: -313.773864 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: 3.414 (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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1085.316490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.316490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.241210 (E_RNA) where: Base-Base interactions energy: -780.513 where: short stacking energy: -320.220 Base-Backbone interact. energy: 3.850 local terms energy: -311.577901 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -96.636 Dist. restrs. and SS energy: 2.925 (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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -996.926822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.074396 (E_RNA) where: Base-Base interactions energy: -734.129 where: short stacking energy: -294.708 Base-Backbone interact. energy: 0.468 local terms energy: -268.241480 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1332.899685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.899685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.469050 (E_RNA) where: Base-Base interactions energy: -951.377 where: short stacking energy: -382.760 Base-Backbone interact. energy: -0.445 local terms energy: -382.646787 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -76.660 flat angles C4'-P-C4' energy: -80.166 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -116.144 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1323.748469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.748469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.599582 (E_RNA) where: Base-Base interactions energy: -961.410 where: short stacking energy: -378.573 Base-Backbone interact. energy: -0.758 local terms energy: -363.436426 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -114.879 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1293.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.807703 (E_RNA) where: Base-Base interactions energy: -919.639 where: short stacking energy: -371.628 Base-Backbone interact. energy: -0.645 local terms energy: -374.524022 where: bonds (distance) C4'-P energy: -67.805 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -112.806 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1266.251531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.251531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.700314 (E_RNA) where: Base-Base interactions energy: -892.966 where: short stacking energy: -375.820 Base-Backbone interact. energy: -0.457 local terms energy: -375.277495 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -110.003 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1216.234676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.234676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.137029 (E_RNA) where: Base-Base interactions energy: -868.442 where: short stacking energy: -345.283 Base-Backbone interact. energy: 0.113 local terms energy: -349.808355 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -108.437 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. 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: -1224.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.232657 (E_RNA) where: Base-Base interactions energy: -889.572 where: short stacking energy: -376.165 Base-Backbone interact. energy: -0.383 local terms energy: -337.277652 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -112.876 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1141.006244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.006244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.704969 (E_RNA) where: Base-Base interactions energy: -810.394 where: short stacking energy: -328.997 Base-Backbone interact. energy: 0.681 local terms energy: -333.991860 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -98.509 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1121.492117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.492117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.616931 (E_RNA) where: Base-Base interactions energy: -830.818 where: short stacking energy: -328.436 Base-Backbone interact. energy: -0.692 local terms energy: -292.107412 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -98.805 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1105.634098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.634098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.334779 (E_RNA) where: Base-Base interactions energy: -786.161 where: short stacking energy: -315.084 Base-Backbone interact. energy: -2.040 local terms energy: -319.134326 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -90.708 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1012.876472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.876472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.002102 (E_RNA) where: Base-Base interactions energy: -726.633 where: short stacking energy: -280.272 Base-Backbone interact. energy: 6.251 local terms energy: -296.619453 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1336.138848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.138848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.496113 (E_RNA) where: Base-Base interactions energy: -946.184 where: short stacking energy: -385.536 Base-Backbone interact. energy: -0.259 local terms energy: -392.053037 where: bonds (distance) C4'-P energy: -67.262 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -112.880 Dist. restrs. and SS energy: 2.357 (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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1319.460818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.460818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.463748 (E_RNA) where: Base-Base interactions energy: -928.005 where: short stacking energy: -379.374 Base-Backbone interact. energy: -0.680 local terms energy: -392.778273 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -70.064 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -113.065 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1291.186611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.186611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.491547 (E_RNA) where: Base-Base interactions energy: -915.106 where: short stacking energy: -380.661 Base-Backbone interact. energy: -0.853 local terms energy: -377.532814 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -119.345 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1243.025564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.025564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.612844 (E_RNA) where: Base-Base interactions energy: -884.761 where: short stacking energy: -370.289 Base-Backbone interact. energy: -1.258 local terms energy: -361.594060 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -116.934 Dist. restrs. and SS energy: 4.587 (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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1257.182727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.387593 (E_RNA) where: Base-Base interactions energy: -905.351 where: short stacking energy: -356.249 Base-Backbone interact. energy: -0.780 local terms energy: -353.446308 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -110.848 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1167.692578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.692578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.881288 (E_RNA) where: Base-Base interactions energy: -819.557 where: short stacking energy: -341.436 Base-Backbone interact. energy: -0.553 local terms energy: -351.863810 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -102.870 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1177.338936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.338936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.733887 (E_RNA) where: Base-Base interactions energy: -844.349 where: short stacking energy: -346.626 Base-Backbone interact. energy: -0.749 local terms energy: -333.651697 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -103.500 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1153.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.880317 (E_RNA) where: Base-Base interactions energy: -834.085 where: short stacking energy: -322.880 Base-Backbone interact. energy: 1.833 local terms energy: -323.628040 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -99.666 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1094.054308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.054308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.252044 (E_RNA) where: Base-Base interactions energy: -776.198 where: short stacking energy: -306.201 Base-Backbone interact. energy: 0.396 local terms energy: -320.450104 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -90.935 Dist. restrs. and SS energy: 2.198 (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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1002.853216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.853216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.459245 (E_RNA) where: Base-Base interactions energy: -726.020 where: short stacking energy: -286.771 Base-Backbone interact. energy: -0.647 local terms energy: -283.792667 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1349.052764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.052764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.095872 (E_RNA) where: Base-Base interactions energy: -958.395 where: short stacking energy: -393.609 Base-Backbone interact. energy: -2.663 local terms energy: -390.038125 where: bonds (distance) C4'-P energy: -65.859 bonds (distance) P-C4' energy: -70.090 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -58.566 tors. eta vs tors. theta energy: -112.208 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1322.713053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.194465 (E_RNA) where: Base-Base interactions energy: -934.505 where: short stacking energy: -381.244 Base-Backbone interact. energy: -0.720 local terms energy: -389.174529 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -88.286 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -117.607 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1317.192279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.192279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.237984 (E_RNA) where: Base-Base interactions energy: -944.141 where: short stacking energy: -378.793 Base-Backbone interact. energy: -0.953 local terms energy: -374.144601 where: bonds (distance) C4'-P energy: -67.980 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -74.304 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -113.772 Dist. restrs. and SS energy: 2.046 (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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1250.582370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.582370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.709933 (E_RNA) where: Base-Base interactions energy: -897.511 where: short stacking energy: -364.972 Base-Backbone interact. energy: 0.901 local terms energy: -356.099797 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -80.968 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -108.796 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1251.396005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.396005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.051990 (E_RNA) where: Base-Base interactions energy: -883.119 where: short stacking energy: -365.690 Base-Backbone interact. energy: 0.316 local terms energy: -370.249617 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -79.016 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -110.017 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1177.019567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.019567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.174187 (E_RNA) where: Base-Base interactions energy: -850.039 where: short stacking energy: -334.300 Base-Backbone interact. energy: 2.423 local terms energy: -330.558184 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -100.799 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1174.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.231456 (E_RNA) where: Base-Base interactions energy: -825.913 where: short stacking energy: -337.815 Base-Backbone interact. energy: 0.707 local terms energy: -353.025012 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -103.359 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1174.124373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.124373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.689162 (E_RNA) where: Base-Base interactions energy: -861.520 where: short stacking energy: -350.760 Base-Backbone interact. energy: 1.563 local terms energy: -315.731512 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -96.614 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1077.559526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.559526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.693539 (E_RNA) where: Base-Base interactions energy: -767.481 where: short stacking energy: -322.103 Base-Backbone interact. energy: -0.172 local terms energy: -312.040708 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -96.473 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1015.559397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.559397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.266930 (E_RNA) where: Base-Base interactions energy: -756.323 where: short stacking energy: -280.518 Base-Backbone interact. energy: -0.791 local terms energy: -262.153298 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1331.613029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.613029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.915988 (E_RNA) where: Base-Base interactions energy: -940.394 where: short stacking energy: -388.667 Base-Backbone interact. energy: -1.009 local terms energy: -391.513740 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -52.362 tors. eta vs tors. theta energy: -123.797 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1301.459080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.459080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.714630 (E_RNA) where: Base-Base interactions energy: -935.809 where: short stacking energy: -376.066 Base-Backbone interact. energy: -2.153 local terms energy: -365.215465 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -107.415 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1290.745474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.745474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.168395 (E_RNA) where: Base-Base interactions energy: -922.343 where: short stacking energy: -373.798 Base-Backbone interact. energy: -1.550 local terms energy: -369.275974 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1264.590859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.590859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.558999 (E_RNA) where: Base-Base interactions energy: -894.114 where: short stacking energy: -374.477 Base-Backbone interact. energy: -1.684 local terms energy: -370.761665 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -75.776 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -102.534 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1212.250611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.250611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.160987 (E_RNA) where: Base-Base interactions energy: -862.551 where: short stacking energy: -358.401 Base-Backbone interact. energy: 0.100 local terms energy: -351.710204 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -78.757 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -110.835 Dist. restrs. and SS energy: 1.910 (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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1188.962904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.962904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.930249 (E_RNA) where: Base-Base interactions energy: -846.297 where: short stacking energy: -349.664 Base-Backbone interact. energy: -0.452 local terms energy: -344.181351 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -107.617 Dist. restrs. and SS energy: 1.967 (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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1160.858901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.858901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.372581 (E_RNA) where: Base-Base interactions energy: -840.383 where: short stacking energy: -343.226 Base-Backbone interact. energy: 0.297 local terms energy: -322.286719 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -101.674 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1115.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.360529 (E_RNA) where: Base-Base interactions energy: -797.693 where: short stacking energy: -310.444 Base-Backbone interact. energy: 0.502 local terms energy: -320.169423 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -92.297 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1029.990622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.990622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.197078 (E_RNA) where: Base-Base interactions energy: -760.074 where: short stacking energy: -295.547 Base-Backbone interact. energy: 0.748 local terms energy: -274.870959 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -79.121 Dist. restrs. and SS energy: 4.206 (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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1044.218447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.225491 (E_RNA) where: Base-Base interactions energy: -734.974 where: short stacking energy: -283.973 Base-Backbone interact. energy: -1.331 local terms energy: -313.920597 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -64.932 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -80.313 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1350.021628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.021628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.565242 (E_RNA) where: Base-Base interactions energy: -952.815 where: short stacking energy: -389.749 Base-Backbone interact. energy: -1.208 local terms energy: -398.577368 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -121.425 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1320.714601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.714601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.622283 (E_RNA) where: Base-Base interactions energy: -946.969 where: short stacking energy: -383.928 Base-Backbone interact. energy: -0.469 local terms energy: -375.185050 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -81.013 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -106.121 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1289.375612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.375612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.308691 (E_RNA) where: Base-Base interactions energy: -944.171 where: short stacking energy: -380.889 Base-Backbone interact. energy: 0.358 local terms energy: -347.760088 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -110.696 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1273.987718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.296745 (E_RNA) where: Base-Base interactions energy: -905.386 where: short stacking energy: -364.069 Base-Backbone interact. energy: -2.569 local terms energy: -367.342318 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -106.503 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1231.022948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.022948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.749554 (E_RNA) where: Base-Base interactions energy: -884.034 where: short stacking energy: -370.749 Base-Backbone interact. energy: -0.326 local terms energy: -348.389445 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -111.184 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1190.970642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.970642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.654828 (E_RNA) where: Base-Base interactions energy: -867.660 where: short stacking energy: -344.290 Base-Backbone interact. energy: -2.346 local terms energy: -322.649112 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1134.057238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.422757 (E_RNA) where: Base-Base interactions energy: -810.630 where: short stacking energy: -334.139 Base-Backbone interact. energy: 1.682 local terms energy: -327.474523 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -51.029 tors. eta vs tors. theta energy: -99.247 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1115.497338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.497338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.712399 (E_RNA) where: Base-Base interactions energy: -790.163 where: short stacking energy: -326.414 Base-Backbone interact. energy: -0.059 local terms energy: -327.490935 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -98.548 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1057.928360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.928360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.362761 (E_RNA) where: Base-Base interactions energy: -750.618 where: short stacking energy: -288.418 Base-Backbone interact. energy: -1.408 local terms energy: -314.336776 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: 8.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1090.805058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.805058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.723510 (E_RNA) where: Base-Base interactions energy: -784.418 where: short stacking energy: -309.326 Base-Backbone interact. energy: -1.084 local terms energy: -306.221771 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -93.506 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1339.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.040888 (E_RNA) where: Base-Base interactions energy: -938.988 where: short stacking energy: -394.534 Base-Backbone interact. energy: -0.431 local terms energy: -401.622203 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -83.754 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -111.935 Dist. restrs. and SS energy: 1.523 (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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1326.206004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.206004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.750335 (E_RNA) where: Base-Base interactions energy: -943.199 where: short stacking energy: -385.865 Base-Backbone interact. energy: -0.873 local terms energy: -383.678583 where: bonds (distance) C4'-P energy: -66.502 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -80.342 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -117.399 Dist. restrs. and SS energy: 1.544 (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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1286.643814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.643814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.533189 (E_RNA) where: Base-Base interactions energy: -930.054 where: short stacking energy: -376.494 Base-Backbone interact. energy: 0.483 local terms energy: -360.063298 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -114.989 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1261.913484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.913484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.256232 (E_RNA) where: Base-Base interactions energy: -890.699 where: short stacking energy: -359.545 Base-Backbone interact. energy: -1.424 local terms energy: -372.132916 where: bonds (distance) C4'-P energy: -74.865 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -114.255 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1199.069941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.069941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.094977 (E_RNA) where: Base-Base interactions energy: -858.825 where: short stacking energy: -353.558 Base-Backbone interact. energy: 0.660 local terms energy: -343.930286 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -68.175 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -101.807 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1209.332180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.332180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.614403 (E_RNA) where: Base-Base interactions energy: -865.116 where: short stacking energy: -358.362 Base-Backbone interact. energy: 0.296 local terms energy: -345.794773 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -103.948 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1170.488465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.488465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.215890 (E_RNA) where: Base-Base interactions energy: -849.144 where: short stacking energy: -345.465 Base-Backbone interact. energy: -0.727 local terms energy: -322.345459 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -107.038 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1122.561453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.561453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.477829 (E_RNA) where: Base-Base interactions energy: -802.474 where: short stacking energy: -324.381 Base-Backbone interact. energy: -0.269 local terms energy: -322.734145 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -103.542 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1086.255635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.255635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.903018 (E_RNA) where: Base-Base interactions energy: -796.928 where: short stacking energy: -324.649 Base-Backbone interact. energy: 1.707 local terms energy: -293.682507 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1031.166146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.166146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.096295 (E_RNA) where: Base-Base interactions energy: -751.038 where: short stacking energy: -281.923 Base-Backbone interact. energy: 2.555 local terms energy: -286.613596 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1330.536414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.536414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.179509 (E_RNA) where: Base-Base interactions energy: -955.335 where: short stacking energy: -399.319 Base-Backbone interact. energy: -0.847 local terms energy: -377.997420 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -122.306 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1331.598114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.598114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.986090 (E_RNA) where: Base-Base interactions energy: -945.238 where: short stacking energy: -385.344 Base-Backbone interact. energy: 0.093 local terms energy: -387.978620 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -80.415 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -117.560 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1287.094805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.094805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.765816 (E_RNA) where: Base-Base interactions energy: -922.280 where: short stacking energy: -368.347 Base-Backbone interact. energy: -2.202 local terms energy: -364.283776 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -70.341 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -104.956 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1267.613764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.613764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.395942 (E_RNA) where: Base-Base interactions energy: -902.781 where: short stacking energy: -384.488 Base-Backbone interact. energy: -1.539 local terms energy: -366.556961 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -80.803 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -116.329 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1210.848522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.848522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.115532 (E_RNA) where: Base-Base interactions energy: -869.410 where: short stacking energy: -358.403 Base-Backbone interact. energy: 0.149 local terms energy: -343.853959 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -110.856 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1181.320830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.320830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.036179 (E_RNA) where: Base-Base interactions energy: -842.074 where: short stacking energy: -336.265 Base-Backbone interact. energy: -1.275 local terms energy: -339.687034 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -109.698 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1181.298770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.298770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.092606 (E_RNA) where: Base-Base interactions energy: -840.025 where: short stacking energy: -342.662 Base-Backbone interact. energy: -1.297 local terms energy: -341.770133 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -105.229 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1112.970989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.970989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.937351 (E_RNA) where: Base-Base interactions energy: -801.606 where: short stacking energy: -332.316 Base-Backbone interact. energy: 3.101 local terms energy: -316.432246 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -101.550 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1089.949862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.949862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.470301 (E_RNA) where: Base-Base interactions energy: -799.749 where: short stacking energy: -315.872 Base-Backbone interact. energy: -0.928 local terms energy: -291.792587 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1000.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.122669 (E_RNA) where: Base-Base interactions energy: -721.210 where: short stacking energy: -272.586 Base-Backbone interact. energy: 1.024 local terms energy: -286.937088 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1340.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.361949 (E_RNA) where: Base-Base interactions energy: -951.513 where: short stacking energy: -385.981 Base-Backbone interact. energy: -0.694 local terms energy: -391.154767 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -75.820 flat angles C4'-P-C4' energy: -83.956 flat angles P-C4'-P energy: -57.677 tors. eta vs tors. theta energy: -115.392 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1309.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.112489 (E_RNA) where: Base-Base interactions energy: -923.562 where: short stacking energy: -370.191 Base-Backbone interact. energy: -2.683 local terms energy: -384.867724 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -117.159 Dist. restrs. and SS energy: 1.600 (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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1281.320627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.320627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.162426 (E_RNA) where: Base-Base interactions energy: -914.593 where: short stacking energy: -373.779 Base-Backbone interact. energy: -0.065 local terms energy: -369.564549 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -76.387 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -111.933 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1266.592481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.592481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.303998 (E_RNA) where: Base-Base interactions energy: -906.742 where: short stacking energy: -363.329 Base-Backbone interact. energy: -1.033 local terms energy: -360.528406 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -107.799 Dist. restrs. and SS energy: 1.712 (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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1213.849303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.849303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.096455 (E_RNA) where: Base-Base interactions energy: -858.973 where: short stacking energy: -347.099 Base-Backbone interact. energy: -0.377 local terms energy: -355.745584 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -74.650 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -101.826 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1182.118731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.453313 (E_RNA) where: Base-Base interactions energy: -847.879 where: short stacking energy: -336.851 Base-Backbone interact. energy: -0.050 local terms energy: -337.903715 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -110.710 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1197.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.346986 (E_RNA) where: Base-Base interactions energy: -853.651 where: short stacking energy: -351.945 Base-Backbone interact. energy: -0.468 local terms energy: -346.228359 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -105.860 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1157.803584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.803584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.048980 (E_RNA) where: Base-Base interactions energy: -835.509 where: short stacking energy: -341.760 Base-Backbone interact. energy: -0.239 local terms energy: -324.300849 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -107.051 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1106.658441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.658441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.010471 (E_RNA) where: Base-Base interactions energy: -789.457 where: short stacking energy: -305.433 Base-Backbone interact. energy: -0.877 local terms energy: -318.675809 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -95.182 Dist. restrs. and SS energy: 2.352 (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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -998.791398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.791398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.778407 (E_RNA) where: Base-Base interactions energy: -695.448 where: short stacking energy: -269.783 Base-Backbone interact. energy: 0.236 local terms energy: -310.566409 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1347.734376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.734376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.624917 (E_RNA) where: Base-Base interactions energy: -948.931 where: short stacking energy: -398.420 Base-Backbone interact. energy: -0.473 local terms energy: -400.220926 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -84.849 flat angles P-C4'-P energy: -60.019 tors. eta vs tors. theta energy: -119.720 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1309.699464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.699464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.489864 (E_RNA) where: Base-Base interactions energy: -936.380 where: short stacking energy: -383.876 Base-Backbone interact. energy: -4.064 local terms energy: -371.045919 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -68.501 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -53.302 tors. eta vs tors. theta energy: -114.525 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1285.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.271883 (E_RNA) where: Base-Base interactions energy: -922.359 where: short stacking energy: -382.235 Base-Backbone interact. energy: -0.863 local terms energy: -364.050483 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -110.481 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1245.153364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.153364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.845438 (E_RNA) where: Base-Base interactions energy: -870.632 where: short stacking energy: -356.427 Base-Backbone interact. energy: -0.298 local terms energy: -377.916191 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -74.986 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1244.573460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.573460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.261152 (E_RNA) where: Base-Base interactions energy: -898.837 where: short stacking energy: -355.663 Base-Backbone interact. energy: -0.813 local terms energy: -346.611368 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -106.923 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1193.827158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.827158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.413464 (E_RNA) where: Base-Base interactions energy: -860.459 where: short stacking energy: -342.734 Base-Backbone interact. energy: 0.274 local terms energy: -335.227859 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -103.486 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1152.188895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.082940 (E_RNA) where: Base-Base interactions energy: -821.458 where: short stacking energy: -343.909 Base-Backbone interact. energy: -0.726 local terms energy: -332.899521 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -100.953 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1122.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.699368 (E_RNA) where: Base-Base interactions energy: -796.420 where: short stacking energy: -328.366 Base-Backbone interact. energy: -0.938 local terms energy: -327.340736 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -95.612 Dist. restrs. and SS energy: 2.427 (S_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: 377 Temperature: 1.300000 Total energy: -1124.713051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.713051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.837703 (E_RNA) where: Base-Base interactions energy: -799.431 where: short stacking energy: -328.106 Base-Backbone interact. energy: 1.434 local terms energy: -328.840925 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -101.218 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1047.534098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.534098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.732116 (E_RNA) where: Base-Base interactions energy: -776.725 where: short stacking energy: -308.990 Base-Backbone interact. energy: 1.193 local terms energy: -276.200586 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -91.337 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1351.987842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.987842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.941438 (E_RNA) where: Base-Base interactions energy: -966.151 where: short stacking energy: -404.545 Base-Backbone interact. energy: 0.151 local terms energy: -387.941429 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -123.077 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1324.216819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.216819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.892246 (E_RNA) where: Base-Base interactions energy: -932.072 where: short stacking energy: -390.582 Base-Backbone interact. energy: -0.742 local terms energy: -394.077841 where: bonds (distance) C4'-P energy: -67.186 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -79.564 flat angles P-C4'-P energy: -57.652 tors. eta vs tors. theta energy: -119.573 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1288.031752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.031752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.240640 (E_RNA) where: Base-Base interactions energy: -919.826 where: short stacking energy: -392.746 Base-Backbone interact. energy: -0.283 local terms energy: -370.131399 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -53.185 tors. eta vs tors. theta energy: -118.897 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1242.010621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.010621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.091992 (E_RNA) where: Base-Base interactions energy: -888.846 where: short stacking energy: -370.141 Base-Backbone interact. energy: 0.268 local terms energy: -355.514409 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -108.787 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1204.927115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.927115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.379962 (E_RNA) where: Base-Base interactions energy: -862.916 where: short stacking energy: -361.875 Base-Backbone interact. energy: -0.321 local terms energy: -344.142614 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -55.873 tors. eta vs tors. theta energy: -97.961 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1248.437874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.437874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.494741 (E_RNA) where: Base-Base interactions energy: -896.567 where: short stacking energy: -353.098 Base-Backbone interact. energy: -0.517 local terms energy: -354.411283 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -78.792 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -103.465 Dist. restrs. and SS energy: 3.057 (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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1143.313712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.313712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.727003 (E_RNA) where: Base-Base interactions energy: -830.417 where: short stacking energy: -333.843 Base-Backbone interact. energy: -0.296 local terms energy: -315.014610 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -96.389 Dist. restrs. and SS energy: 2.413 (S_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: 378 Temperature: 1.250000 Total energy: -1146.441772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.441772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.010024 (E_RNA) where: Base-Base interactions energy: -815.718 where: short stacking energy: -330.743 Base-Backbone interact. energy: 0.538 local terms energy: -335.830710 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -108.249 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1092.376138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.376138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.630216 (E_RNA) where: Base-Base interactions energy: -795.215 where: short stacking energy: -317.299 Base-Backbone interact. energy: 1.014 local terms energy: -300.428668 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1071.527201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.527201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.973547 (E_RNA) where: Base-Base interactions energy: -772.023 where: short stacking energy: -291.675 Base-Backbone interact. energy: -0.674 local terms energy: -301.276151 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 2.446 (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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1336.267931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.267931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.520578 (E_RNA) where: Base-Base interactions energy: -947.906 where: short stacking energy: -398.124 Base-Backbone interact. energy: 0.192 local terms energy: -390.806335 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -71.790 flat angles C4'-P-C4' energy: -82.608 flat angles P-C4'-P energy: -53.378 tors. eta vs tors. theta energy: -116.990 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1307.442335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.442335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.728869 (E_RNA) where: Base-Base interactions energy: -937.757 where: short stacking energy: -381.363 Base-Backbone interact. energy: 0.525 local terms energy: -372.497173 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -114.792 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1298.363252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.363252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.361763 (E_RNA) where: Base-Base interactions energy: -915.601 where: short stacking energy: -387.075 Base-Backbone interact. energy: 0.316 local terms energy: -386.076532 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -118.442 Dist. restrs. and SS energy: 2.999 (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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1233.010823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.010823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.335467 (E_RNA) where: Base-Base interactions energy: -882.897 where: short stacking energy: -368.216 Base-Backbone interact. energy: 0.500 local terms energy: -353.937650 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -107.502 Dist. restrs. and SS energy: 3.325 (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: 379 Temperature: 1.100000 Total energy: -1229.437164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.437164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.647878 (E_RNA) where: Base-Base interactions energy: -878.212 where: short stacking energy: -368.547 Base-Backbone interact. energy: -0.569 local terms energy: -352.866361 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -75.244 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -114.306 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1173.675202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.675202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.787734 (E_RNA) where: Base-Base interactions energy: -836.092 where: short stacking energy: -336.311 Base-Backbone interact. energy: -0.701 local terms energy: -338.994447 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -105.895 Dist. restrs. and SS energy: 2.113 (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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1188.665841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.936388 (E_RNA) where: Base-Base interactions energy: -864.082 where: short stacking energy: -358.675 Base-Backbone interact. energy: -1.072 local terms energy: -327.781824 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -102.250 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1100.251567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.251567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.827214 (E_RNA) where: Base-Base interactions energy: -771.567 where: short stacking energy: -305.112 Base-Backbone interact. energy: 0.192 local terms energy: -331.452779 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: 2.576 (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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1124.992476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.992476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.662192 (E_RNA) where: Base-Base interactions energy: -820.875 where: short stacking energy: -333.641 Base-Backbone interact. energy: 0.071 local terms energy: -307.504845 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -101.748 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1063.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.471337 (E_RNA) where: Base-Base interactions energy: -757.985 where: short stacking energy: -305.174 Base-Backbone interact. energy: 0.059 local terms energy: -307.545307 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -93.660 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1337.202367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.202367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.058432 (E_RNA) where: Base-Base interactions energy: -962.241 where: short stacking energy: -398.437 Base-Backbone interact. energy: -2.109 local terms energy: -374.708210 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -117.749 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1311.063421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.063421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.861758 (E_RNA) where: Base-Base interactions energy: -936.008 where: short stacking energy: -385.959 Base-Backbone interact. energy: -0.276 local terms energy: -376.577452 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -80.741 flat angles P-C4'-P energy: -61.098 tors. eta vs tors. theta energy: -112.746 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: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1259.583013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.583013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.036996 (E_RNA) where: Base-Base interactions energy: -890.716 where: short stacking energy: -374.656 Base-Backbone interact. energy: 0.768 local terms energy: -372.088559 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -106.525 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1276.018289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.018289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.659788 (E_RNA) where: Base-Base interactions energy: -914.343 where: short stacking energy: -382.417 Base-Backbone interact. energy: -1.440 local terms energy: -362.876588 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -118.203 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1245.732069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.732069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.494541 (E_RNA) where: Base-Base interactions energy: -887.371 where: short stacking energy: -360.352 Base-Backbone interact. energy: -0.967 local terms energy: -360.156997 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -109.439 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1209.025160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.025160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.970142 (E_RNA) where: Base-Base interactions energy: -847.357 where: short stacking energy: -336.741 Base-Backbone interact. energy: -1.381 local terms energy: -363.232406 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -77.509 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -111.505 Dist. restrs. and SS energy: 2.945 (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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1182.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.098633 (E_RNA) where: Base-Base interactions energy: -866.875 where: short stacking energy: -354.408 Base-Backbone interact. energy: 8.394 local terms energy: -325.617437 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -109.266 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1100.089460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.089460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.055321 (E_RNA) where: Base-Base interactions energy: -794.885 where: short stacking energy: -304.988 Base-Backbone interact. energy: 3.710 local terms energy: -310.951727 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1091.540191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.540191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.801941 (E_RNA) where: Base-Base interactions energy: -785.603 where: short stacking energy: -321.880 Base-Backbone interact. energy: -1.430 local terms energy: -307.769482 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -102.095 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1067.109073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.109073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.018239 (E_RNA) where: Base-Base interactions energy: -765.016 where: short stacking energy: -307.362 Base-Backbone interact. energy: 4.208 local terms energy: -308.210169 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -91.705 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1317.306853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.306853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.812821 (E_RNA) where: Base-Base interactions energy: -948.666 where: short stacking energy: -393.786 Base-Backbone interact. energy: -1.134 local terms energy: -369.012513 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -113.840 Dist. restrs. and SS energy: 1.506 (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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1298.873801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.873801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.072351 (E_RNA) where: Base-Base interactions energy: -915.369 where: short stacking energy: -364.192 Base-Backbone interact. energy: -0.615 local terms energy: -385.087914 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -112.085 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1254.340235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.340235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.161097 (E_RNA) where: Base-Base interactions energy: -898.022 where: short stacking energy: -362.790 Base-Backbone interact. energy: -0.417 local terms energy: -358.721330 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -100.385 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1268.439245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.439245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.359678 (E_RNA) where: Base-Base interactions energy: -906.875 where: short stacking energy: -364.351 Base-Backbone interact. energy: -0.427 local terms energy: -365.057149 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -117.394 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1222.135352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.135352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.741673 (E_RNA) where: Base-Base interactions energy: -856.524 where: short stacking energy: -349.646 Base-Backbone interact. energy: -0.397 local terms energy: -366.819985 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -111.660 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1209.995367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.995367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.714066 (E_RNA) where: Base-Base interactions energy: -862.338 where: short stacking energy: -356.935 Base-Backbone interact. energy: -0.342 local terms energy: -349.033430 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -112.430 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1195.882944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.882944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.283761 (E_RNA) where: Base-Base interactions energy: -881.598 where: short stacking energy: -349.676 Base-Backbone interact. energy: 1.899 local terms energy: -318.585054 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -105.971 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1128.390938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.390938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.019953 (E_RNA) where: Base-Base interactions energy: -809.550 where: short stacking energy: -322.856 Base-Backbone interact. energy: -0.869 local terms energy: -319.829822 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1087.740165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.794154 (E_RNA) where: Base-Base interactions energy: -793.399 where: short stacking energy: -311.198 Base-Backbone interact. energy: 4.034 local terms energy: -303.429452 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -93.845 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1051.243780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.243780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.114412 (E_RNA) where: Base-Base interactions energy: -753.341 where: short stacking energy: -294.649 Base-Backbone interact. energy: -0.909 local terms energy: -300.863962 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -87.641 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1314.301412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.301412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.860652 (E_RNA) where: Base-Base interactions energy: -939.920 where: short stacking energy: -372.218 Base-Backbone interact. energy: -0.015 local terms energy: -376.925692 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -115.844 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1318.955335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.955335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.704979 (E_RNA) where: Base-Base interactions energy: -942.058 where: short stacking energy: -386.582 Base-Backbone interact. energy: -1.647 local terms energy: -376.999723 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -118.754 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1282.147628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.147628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.594878 (E_RNA) where: Base-Base interactions energy: -904.200 where: short stacking energy: -379.247 Base-Backbone interact. energy: -0.980 local terms energy: -380.414450 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -79.958 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -115.914 Dist. restrs. and SS energy: 3.447 (S_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: 382 Temperature: 1.050000 Total energy: -1243.470481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.470481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.422426 (E_RNA) where: Base-Base interactions energy: -886.006 where: short stacking energy: -357.283 Base-Backbone interact. energy: -0.107 local terms energy: -358.309537 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -101.142 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1208.039508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.039508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.234758 (E_RNA) where: Base-Base interactions energy: -871.023 where: short stacking energy: -356.872 Base-Backbone interact. energy: -0.213 local terms energy: -339.998632 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -108.548 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1169.881970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.881970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.554253 (E_RNA) where: Base-Base interactions energy: -830.398 where: short stacking energy: -335.044 Base-Backbone interact. energy: -0.271 local terms energy: -340.884494 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -102.196 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1202.142716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.142716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.683261 (E_RNA) where: Base-Base interactions energy: -853.150 where: short stacking energy: -348.404 Base-Backbone interact. energy: -0.661 local terms energy: -350.872312 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -105.965 Dist. restrs. and SS energy: 2.541 (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: 382 Temperature: 1.250000 Total energy: -1130.081510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.081510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.715510 (E_RNA) where: Base-Base interactions energy: -802.808 where: short stacking energy: -321.502 Base-Backbone interact. energy: -0.519 local terms energy: -328.389246 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -99.457 Dist. restrs. and SS energy: 1.634 (S_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: 382 Temperature: 1.300000 Total energy: -1051.593610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.593610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.384542 (E_RNA) where: Base-Base interactions energy: -744.599 where: short stacking energy: -296.124 Base-Backbone interact. energy: -0.613 local terms energy: -310.173168 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1008.137618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.137618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.742691 (E_RNA) where: Base-Base interactions energy: -732.481 where: short stacking energy: -275.144 Base-Backbone interact. energy: 4.460 local terms energy: -282.721374 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 2.605 (S_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: 383 Temperature: 0.900000 Total energy: -1324.063489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.063489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.433846 (E_RNA) where: Base-Base interactions energy: -945.545 where: short stacking energy: -392.751 Base-Backbone interact. energy: -0.805 local terms energy: -379.084001 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -119.802 Dist. restrs. and SS energy: 1.370 (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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1313.693046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.693046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.637665 (E_RNA) where: Base-Base interactions energy: -940.050 where: short stacking energy: -393.349 Base-Backbone interact. energy: -1.705 local terms energy: -373.882957 where: bonds (distance) C4'-P energy: -66.758 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -119.566 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1280.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.211400 (E_RNA) where: Base-Base interactions energy: -902.418 where: short stacking energy: -372.686 Base-Backbone interact. energy: -0.519 local terms energy: -380.274328 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -112.505 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1230.013937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.013937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.634234 (E_RNA) where: Base-Base interactions energy: -885.290 where: short stacking energy: -343.415 Base-Backbone interact. energy: -0.914 local terms energy: -346.430093 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -103.529 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1221.582629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.582629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.464623 (E_RNA) where: Base-Base interactions energy: -852.110 where: short stacking energy: -346.303 Base-Backbone interact. energy: 0.555 local terms energy: -371.908916 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -105.703 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1224.946200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.946200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.758837 (E_RNA) where: Base-Base interactions energy: -892.992 where: short stacking energy: -360.127 Base-Backbone interact. energy: -1.130 local terms energy: -332.636672 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -108.029 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1182.812348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.975644 (E_RNA) where: Base-Base interactions energy: -856.493 where: short stacking energy: -342.468 Base-Backbone interact. energy: -1.030 local terms energy: -327.452781 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -100.355 Dist. restrs. and SS energy: 2.163 (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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1122.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.132943 (E_RNA) where: Base-Base interactions energy: -795.567 where: short stacking energy: -319.853 Base-Backbone interact. energy: -0.478 local terms energy: -330.087336 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -101.606 Dist. restrs. and SS energy: 3.866 (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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1093.932319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.932319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.775906 (E_RNA) where: Base-Base interactions energy: -792.414 where: short stacking energy: -300.677 Base-Backbone interact. energy: 1.186 local terms energy: -307.217191 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -90.280 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1026.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.905363 (E_RNA) where: Base-Base interactions energy: -753.422 where: short stacking energy: -296.467 Base-Backbone interact. energy: -1.558 local terms energy: -274.925565 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: 3.108 (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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1335.217839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.217839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.193912 (E_RNA) where: Base-Base interactions energy: -952.331 where: short stacking energy: -382.052 Base-Backbone interact. energy: 0.557 local terms energy: -384.419346 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -116.281 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1304.648955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.648955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.384192 (E_RNA) where: Base-Base interactions energy: -924.085 where: short stacking energy: -379.291 Base-Backbone interact. energy: 0.791 local terms energy: -383.090187 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -117.545 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1274.911092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.911092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.564824 (E_RNA) where: Base-Base interactions energy: -916.909 where: short stacking energy: -376.748 Base-Backbone interact. energy: -0.405 local terms energy: -361.251539 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -112.421 Dist. restrs. and SS energy: 3.654 (S_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: 384 Temperature: 1.050000 Total energy: -1258.634984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.319147 (E_RNA) where: Base-Base interactions energy: -893.851 where: short stacking energy: -358.540 Base-Backbone interact. energy: -0.530 local terms energy: -365.937642 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -112.808 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1193.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.278179 (E_RNA) where: Base-Base interactions energy: -854.599 where: short stacking energy: -355.962 Base-Backbone interact. energy: 1.175 local terms energy: -341.854032 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -78.317 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -111.064 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1241.075841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.075841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.944269 (E_RNA) where: Base-Base interactions energy: -904.593 where: short stacking energy: -373.849 Base-Backbone interact. energy: -1.245 local terms energy: -337.106644 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -108.881 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1153.463605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.463605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.750751 (E_RNA) where: Base-Base interactions energy: -807.184 where: short stacking energy: -332.414 Base-Backbone interact. energy: -0.517 local terms energy: -348.049400 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -51.924 tors. eta vs tors. theta energy: -101.084 Dist. restrs. and SS energy: 2.287 (S_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: 384 Temperature: 1.250000 Total energy: -1115.524356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.524356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.143612 (E_RNA) where: Base-Base interactions energy: -787.521 where: short stacking energy: -325.752 Base-Backbone interact. energy: -0.158 local terms energy: -330.464301 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 2.619 (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: 384 Temperature: 1.300000 Total energy: -1045.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.035742 (E_RNA) where: Base-Base interactions energy: -770.468 where: short stacking energy: -294.575 Base-Backbone interact. energy: -0.409 local terms energy: -277.158899 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -74.311 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1028.353125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.353125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.914914 (E_RNA) where: Base-Base interactions energy: -740.761 where: short stacking energy: -297.625 Base-Backbone interact. energy: 1.279 local terms energy: -290.432410 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -81.008 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1324.645396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.645396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.094616 (E_RNA) where: Base-Base interactions energy: -939.007 where: short stacking energy: -385.454 Base-Backbone interact. energy: 0.595 local terms energy: -387.681986 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -74.127 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -63.290 tors. eta vs tors. theta energy: -111.863 Dist. restrs. and SS energy: 1.449 (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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1304.433985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.433985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.222718 (E_RNA) where: Base-Base interactions energy: -934.404 where: short stacking energy: -379.771 Base-Backbone interact. energy: -0.769 local terms energy: -372.145371 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -74.752 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -113.492 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1280.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.486772 (E_RNA) where: Base-Base interactions energy: -913.539 where: short stacking energy: -374.909 Base-Backbone interact. energy: -1.612 local terms energy: -369.335646 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -113.684 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1225.952560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.952560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.279455 (E_RNA) where: Base-Base interactions energy: -873.400 where: short stacking energy: -347.511 Base-Backbone interact. energy: -0.459 local terms energy: -353.419661 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -107.555 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1211.441613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.441613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.048332 (E_RNA) where: Base-Base interactions energy: -863.649 where: short stacking energy: -331.471 Base-Backbone interact. energy: -0.054 local terms energy: -350.344964 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1212.081325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.081325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.792282 (E_RNA) where: Base-Base interactions energy: -879.170 where: short stacking energy: -368.220 Base-Backbone interact. energy: -1.184 local terms energy: -335.438918 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -78.007 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -106.943 Dist. restrs. and SS energy: 3.711 (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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1179.053539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.053539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.443727 (E_RNA) where: Base-Base interactions energy: -842.853 where: short stacking energy: -351.661 Base-Backbone interact. energy: 0.609 local terms energy: -338.200028 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1134.630163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.630163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.605390 (E_RNA) where: Base-Base interactions energy: -820.708 where: short stacking energy: -334.519 Base-Backbone interact. energy: -0.412 local terms energy: -315.485989 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -97.376 Dist. restrs. and SS energy: 1.975 (S_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: 385 Temperature: 1.300000 Total energy: -1109.008887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.008887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.718253 (E_RNA) where: Base-Base interactions energy: -800.368 where: short stacking energy: -312.433 Base-Backbone interact. energy: 1.161 local terms energy: -310.511757 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -94.498 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1029.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.214908 (E_RNA) where: Base-Base interactions energy: -764.074 where: short stacking energy: -286.797 Base-Backbone interact. energy: -2.769 local terms energy: -269.371844 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -82.406 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1323.896748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.896748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.167708 (E_RNA) where: Base-Base interactions energy: -939.506 where: short stacking energy: -386.760 Base-Backbone interact. energy: -0.942 local terms energy: -385.719732 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -121.169 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1332.269842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.269842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.708381 (E_RNA) where: Base-Base interactions energy: -980.733 where: short stacking energy: -398.991 Base-Backbone interact. energy: 0.409 local terms energy: -353.384252 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -112.290 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1278.168551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.168551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.243072 (E_RNA) where: Base-Base interactions energy: -911.091 where: short stacking energy: -389.776 Base-Backbone interact. energy: -0.392 local terms energy: -371.760012 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -120.026 Dist. restrs. and SS energy: 5.075 (S_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: 386 Temperature: 1.050000 Total energy: -1233.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.565664 (E_RNA) where: Base-Base interactions energy: -894.231 where: short stacking energy: -374.955 Base-Backbone interact. energy: -2.103 local terms energy: -339.232204 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -106.577 Dist. restrs. and SS energy: 1.676 (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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1236.216137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.216137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.832739 (E_RNA) where: Base-Base interactions energy: -884.456 where: short stacking energy: -350.856 Base-Backbone interact. energy: -0.620 local terms energy: -352.756692 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -112.057 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1184.090849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.090849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.549937 (E_RNA) where: Base-Base interactions energy: -855.648 where: short stacking energy: -352.125 Base-Backbone interact. energy: -0.167 local terms energy: -331.734893 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -103.879 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1172.120000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.161595 (E_RNA) where: Base-Base interactions energy: -845.383 where: short stacking energy: -353.458 Base-Backbone interact. energy: -0.942 local terms energy: -326.836598 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -111.338 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1150.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.760822 (E_RNA) where: Base-Base interactions energy: -837.526 where: short stacking energy: -350.257 Base-Backbone interact. energy: -0.223 local terms energy: -314.011872 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -105.633 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1077.060680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.060680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.713496 (E_RNA) where: Base-Base interactions energy: -782.066 where: short stacking energy: -311.478 Base-Backbone interact. energy: 2.129 local terms energy: -301.776529 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -68.896 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -99.267 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1034.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.280045 (E_RNA) where: Base-Base interactions energy: -748.075 where: short stacking energy: -291.131 Base-Backbone interact. energy: 1.144 local terms energy: -289.954928 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1334.011341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.011341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.734609 (E_RNA) where: Base-Base interactions energy: -940.915 where: short stacking energy: -397.968 Base-Backbone interact. energy: -0.462 local terms energy: -394.356686 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -79.635 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -119.314 Dist. restrs. and SS energy: 1.723 (S_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: 387 Temperature: 0.950000 Total energy: -1320.083095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.083095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.239335 (E_RNA) where: Base-Base interactions energy: -941.223 where: short stacking energy: -374.627 Base-Backbone interact. energy: -1.167 local terms energy: -379.848923 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -73.565 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -111.662 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1274.314424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.314424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.983455 (E_RNA) where: Base-Base interactions energy: -920.188 where: short stacking energy: -377.625 Base-Backbone interact. energy: -1.089 local terms energy: -356.706910 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -68.359 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -61.524 tors. eta vs tors. theta energy: -115.516 Dist. restrs. and SS energy: 3.669 (S_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: 387 Temperature: 1.050000 Total energy: -1234.716286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.716286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.213229 (E_RNA) where: Base-Base interactions energy: -885.306 where: short stacking energy: -378.477 Base-Backbone interact. energy: 0.820 local terms energy: -351.727726 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -109.452 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1252.085519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.085519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.495362 (E_RNA) where: Base-Base interactions energy: -890.122 where: short stacking energy: -356.915 Base-Backbone interact. energy: -0.790 local terms energy: -363.582924 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -114.701 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1182.810932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.810932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.545896 (E_RNA) where: Base-Base interactions energy: -844.823 where: short stacking energy: -339.865 Base-Backbone interact. energy: -0.567 local terms energy: -339.156626 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -99.391 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1166.498560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.498560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.111374 (E_RNA) where: Base-Base interactions energy: -844.150 where: short stacking energy: -333.864 Base-Backbone interact. energy: -0.335 local terms energy: -324.626154 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -69.643 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -97.633 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1165.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.613777 (E_RNA) where: Base-Base interactions energy: -837.588 where: short stacking energy: -342.064 Base-Backbone interact. energy: -0.116 local terms energy: -328.910367 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -110.446 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1096.735242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.735242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.356545 (E_RNA) where: Base-Base interactions energy: -803.778 where: short stacking energy: -329.071 Base-Backbone interact. energy: -0.538 local terms energy: -295.041243 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -96.894 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1034.527040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.527040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.901640 (E_RNA) where: Base-Base interactions energy: -740.371 where: short stacking energy: -285.857 Base-Backbone interact. energy: -0.369 local terms energy: -297.161295 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 3.375 (S_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: 388 Temperature: 0.900000 Total energy: -1337.620390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.620390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.622553 (E_RNA) where: Base-Base interactions energy: -944.788 where: short stacking energy: -394.554 Base-Backbone interact. energy: -0.507 local terms energy: -395.328059 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -123.956 Dist. restrs. and SS energy: 3.002 (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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1319.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.849751 (E_RNA) where: Base-Base interactions energy: -948.369 where: short stacking energy: -371.028 Base-Backbone interact. energy: -0.830 local terms energy: -371.650501 where: bonds (distance) C4'-P energy: -65.918 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -112.980 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1283.467085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.467085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.730047 (E_RNA) where: Base-Base interactions energy: -924.654 where: short stacking energy: -385.705 Base-Backbone interact. energy: -0.480 local terms energy: -362.595487 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -113.773 Dist. restrs. and SS energy: 4.263 (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: 388 Temperature: 1.050000 Total energy: -1245.778257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.778257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.513883 (E_RNA) where: Base-Base interactions energy: -882.673 where: short stacking energy: -381.316 Base-Backbone interact. energy: -0.225 local terms energy: -365.616161 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -71.095 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -105.931 Dist. restrs. and SS energy: 2.736 (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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1228.989309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.989309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.989358 (E_RNA) where: Base-Base interactions energy: -873.976 where: short stacking energy: -354.117 Base-Backbone interact. energy: -0.697 local terms energy: -357.396953 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -108.722 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1169.831056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.831056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.424589 (E_RNA) where: Base-Base interactions energy: -832.520 where: short stacking energy: -339.211 Base-Backbone interact. energy: -0.746 local terms energy: -338.158371 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -108.003 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1153.482477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.482477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.308983 (E_RNA) where: Base-Base interactions energy: -835.811 where: short stacking energy: -331.752 Base-Backbone interact. energy: -0.576 local terms energy: -323.148050 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1147.676861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.676861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.146994 (E_RNA) where: Base-Base interactions energy: -829.948 where: short stacking energy: -337.301 Base-Backbone interact. energy: 0.989 local terms energy: -320.187898 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -73.457 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -100.308 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1095.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.488745 (E_RNA) where: Base-Base interactions energy: -773.313 where: short stacking energy: -309.425 Base-Backbone interact. energy: -0.228 local terms energy: -323.947187 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -97.406 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1038.202201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.202201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.492985 (E_RNA) where: Base-Base interactions energy: -749.470 where: short stacking energy: -297.437 Base-Backbone interact. energy: 2.732 local terms energy: -295.754287 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -91.431 Dist. restrs. and SS energy: 4.291 (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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1347.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.487279 (E_RNA) where: Base-Base interactions energy: -951.892 where: short stacking energy: -390.808 Base-Backbone interact. energy: -0.807 local terms energy: -395.787548 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -70.930 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -122.155 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1304.788364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.946134 (E_RNA) where: Base-Base interactions energy: -922.184 where: short stacking energy: -375.811 Base-Backbone interact. energy: -2.302 local terms energy: -381.786436 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -78.754 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -111.747 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1278.923798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.710175 (E_RNA) where: Base-Base interactions energy: -904.484 where: short stacking energy: -367.004 Base-Backbone interact. energy: 0.796 local terms energy: -377.022263 where: bonds (distance) C4'-P energy: -65.822 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -108.684 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1224.324702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.324702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.766048 (E_RNA) where: Base-Base interactions energy: -873.358 where: short stacking energy: -364.672 Base-Backbone interact. energy: -0.233 local terms energy: -352.175132 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -106.902 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1243.932809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.932809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.594816 (E_RNA) where: Base-Base interactions energy: -883.026 where: short stacking energy: -352.342 Base-Backbone interact. energy: -0.517 local terms energy: -362.052550 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -115.033 Dist. restrs. and SS energy: 1.662 (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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1189.105269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.105269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.831481 (E_RNA) where: Base-Base interactions energy: -831.621 where: short stacking energy: -348.036 Base-Backbone interact. energy: -0.136 local terms energy: -360.074122 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -56.094 tors. eta vs tors. theta energy: -110.589 Dist. restrs. and SS energy: 2.726 (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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1183.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.006528 (E_RNA) where: Base-Base interactions energy: -841.914 where: short stacking energy: -355.743 Base-Backbone interact. energy: -1.317 local terms energy: -343.071003 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -104.535 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1138.570256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.570256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.215410 (E_RNA) where: Base-Base interactions energy: -815.183 where: short stacking energy: -334.277 Base-Backbone interact. energy: -0.766 local terms energy: -325.265794 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -68.285 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -101.993 Dist. restrs. and SS energy: 2.645 (S_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: 389 Temperature: 1.300000 Total energy: -1070.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.487986 (E_RNA) where: Base-Base interactions energy: -784.528 where: short stacking energy: -312.064 Base-Backbone interact. energy: 0.381 local terms energy: -289.341159 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -85.851 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1041.621740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.621740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.363675 (E_RNA) where: Base-Base interactions energy: -749.972 where: short stacking energy: -301.151 Base-Backbone interact. energy: -1.079 local terms energy: -293.313617 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -67.447 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -85.311 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1334.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.308219 (E_RNA) where: Base-Base interactions energy: -941.595 where: short stacking energy: -399.151 Base-Backbone interact. energy: -0.140 local terms energy: -394.573219 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -125.353 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1301.205858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.854213 (E_RNA) where: Base-Base interactions energy: -931.240 where: short stacking energy: -365.588 Base-Backbone interact. energy: -0.835 local terms energy: -370.779264 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -111.920 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1294.049123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.049123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.286646 (E_RNA) where: Base-Base interactions energy: -916.889 where: short stacking energy: -381.605 Base-Backbone interact. energy: -0.135 local terms energy: -379.262490 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -77.145 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -117.489 Dist. restrs. and SS energy: 2.238 (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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1231.041968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.041968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.931112 (E_RNA) where: Base-Base interactions energy: -871.538 where: short stacking energy: -358.324 Base-Backbone interact. energy: -0.034 local terms energy: -361.359871 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -80.213 flat angles P-C4'-P energy: -56.777 tors. eta vs tors. theta energy: -107.349 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1248.299333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.299333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.957814 (E_RNA) where: Base-Base interactions energy: -889.212 where: short stacking energy: -351.557 Base-Backbone interact. energy: 0.750 local terms energy: -362.495576 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -56.540 tors. eta vs tors. theta energy: -113.448 Dist. restrs. and SS energy: 2.658 (S_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: 390 Temperature: 1.150000 Total energy: -1180.773324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.773324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.984248 (E_RNA) where: Base-Base interactions energy: -836.116 where: short stacking energy: -333.568 Base-Backbone interact. energy: 0.056 local terms energy: -347.924632 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -102.263 Dist. restrs. and SS energy: 3.211 (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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1170.545221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.545221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.530015 (E_RNA) where: Base-Base interactions energy: -843.306 where: short stacking energy: -335.229 Base-Backbone interact. energy: -1.436 local terms energy: -326.788290 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -102.734 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1138.346011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.346011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.431394 (E_RNA) where: Base-Base interactions energy: -837.364 where: short stacking energy: -337.560 Base-Backbone interact. energy: -1.811 local terms energy: -301.256507 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -98.862 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1053.892630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.892630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.336561 (E_RNA) where: Base-Base interactions energy: -756.832 where: short stacking energy: -307.636 Base-Backbone interact. energy: -3.265 local terms energy: -299.239894 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -90.943 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1040.502025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.502025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.975191 (E_RNA) where: Base-Base interactions energy: -750.713 where: short stacking energy: -299.385 Base-Backbone interact. energy: -0.190 local terms energy: -291.072971 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1327.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.841776 (E_RNA) where: Base-Base interactions energy: -947.862 where: short stacking energy: -401.662 Base-Backbone interact. energy: 0.151 local terms energy: -382.130703 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -57.375 tors. eta vs tors. theta energy: -117.908 Dist. restrs. and SS energy: 1.876 (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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1320.647558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.647558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.330270 (E_RNA) where: Base-Base interactions energy: -959.346 where: short stacking energy: -378.633 Base-Backbone interact. energy: 2.901 local terms energy: -365.885205 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -78.062 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -112.585 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1294.940532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.940532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.763477 (E_RNA) where: Base-Base interactions energy: -908.989 where: short stacking energy: -394.615 Base-Backbone interact. energy: -0.588 local terms energy: -387.186762 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -55.463 tors. eta vs tors. theta energy: -119.735 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1239.013712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.013712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.688695 (E_RNA) where: Base-Base interactions energy: -868.829 where: short stacking energy: -361.753 Base-Backbone interact. energy: -0.171 local terms energy: -370.688737 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -112.164 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1259.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.362270 (E_RNA) where: Base-Base interactions energy: -911.987 where: short stacking energy: -359.139 Base-Backbone interact. energy: 1.936 local terms energy: -351.311285 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -107.683 Dist. restrs. and SS energy: 2.114 (S_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: 391 Temperature: 1.150000 Total energy: -1165.012288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.012288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.824891 (E_RNA) where: Base-Base interactions energy: -834.868 where: short stacking energy: -350.141 Base-Backbone interact. energy: 0.485 local terms energy: -333.442427 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -77.799 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -106.017 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1142.823976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.794978 (E_RNA) where: Base-Base interactions energy: -814.055 where: short stacking energy: -335.772 Base-Backbone interact. energy: -0.530 local terms energy: -330.209387 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -104.706 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1150.522587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.522587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.894020 (E_RNA) where: Base-Base interactions energy: -829.752 where: short stacking energy: -344.713 Base-Backbone interact. energy: -0.983 local terms energy: -322.158930 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -103.553 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1072.206030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.206030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.543786 (E_RNA) where: Base-Base interactions energy: -780.619 where: short stacking energy: -308.549 Base-Backbone interact. energy: -0.982 local terms energy: -294.942376 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -93.863 Dist. restrs. and SS energy: 4.338 (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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1101.898260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.898260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.147105 (E_RNA) where: Base-Base interactions energy: -806.275 where: short stacking energy: -335.760 Base-Backbone interact. energy: 1.516 local terms energy: -299.387993 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -98.549 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1334.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.880684 (E_RNA) where: Base-Base interactions energy: -955.793 where: short stacking energy: -395.155 Base-Backbone interact. energy: -0.170 local terms energy: -380.918474 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -117.925 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1304.513767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.513767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.437727 (E_RNA) where: Base-Base interactions energy: -937.609 where: short stacking energy: -370.503 Base-Backbone interact. energy: -0.903 local terms energy: -367.925881 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1298.648081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.648081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.375509 (E_RNA) where: Base-Base interactions energy: -931.058 where: short stacking energy: -391.833 Base-Backbone interact. energy: -1.422 local terms energy: -367.895260 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -123.312 Dist. restrs. and SS energy: 1.727 (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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1222.832316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.832316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.605686 (E_RNA) where: Base-Base interactions energy: -880.706 where: short stacking energy: -359.237 Base-Backbone interact. energy: 0.470 local terms energy: -345.369104 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1229.956206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.956206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.458112 (E_RNA) where: Base-Base interactions energy: -878.780 where: short stacking energy: -349.090 Base-Backbone interact. energy: -0.577 local terms energy: -353.380548 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -76.981 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -106.725 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1189.682727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.682727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.346515 (E_RNA) where: Base-Base interactions energy: -840.277 where: short stacking energy: -352.596 Base-Backbone interact. energy: -0.646 local terms energy: -352.423358 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -107.167 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1140.876808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.876808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.563609 (E_RNA) where: Base-Base interactions energy: -823.363 where: short stacking energy: -323.658 Base-Backbone interact. energy: 0.001 local terms energy: -319.201568 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -93.672 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1143.368928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.347747 (E_RNA) where: Base-Base interactions energy: -825.816 where: short stacking energy: -349.646 Base-Backbone interact. energy: -0.324 local terms energy: -322.208019 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -98.421 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1093.889128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.889128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.778046 (E_RNA) where: Base-Base interactions energy: -784.211 where: short stacking energy: -310.247 Base-Backbone interact. energy: -1.270 local terms energy: -309.297111 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -95.640 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1053.064276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.064276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.623914 (E_RNA) where: Base-Base interactions energy: -784.520 where: short stacking energy: -298.896 Base-Backbone interact. energy: 0.188 local terms energy: -271.291731 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: 2.560 (S_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: 393 Temperature: 0.900000 Total energy: -1329.687813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.687813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.628409 (E_RNA) where: Base-Base interactions energy: -926.174 where: short stacking energy: -380.849 Base-Backbone interact. energy: -1.918 local terms energy: -403.536259 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -83.846 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -120.951 Dist. restrs. and SS energy: 1.941 (S_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: 393 Temperature: 0.950000 Total energy: -1328.990529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.990529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.297763 (E_RNA) where: Base-Base interactions energy: -959.125 where: short stacking energy: -377.457 Base-Backbone interact. energy: -0.624 local terms energy: -371.548534 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -111.473 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1305.980335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.980335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.904868 (E_RNA) where: Base-Base interactions energy: -916.041 where: short stacking energy: -373.642 Base-Backbone interact. energy: -1.364 local terms energy: -390.499502 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -119.300 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1254.386768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.386768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.394708 (E_RNA) where: Base-Base interactions energy: -901.520 where: short stacking energy: -374.138 Base-Backbone interact. energy: -1.004 local terms energy: -353.870393 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -116.553 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1214.369657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.369657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.119696 (E_RNA) where: Base-Base interactions energy: -863.619 where: short stacking energy: -347.411 Base-Backbone interact. energy: 2.722 local terms energy: -356.222860 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -100.628 Dist. restrs. and SS energy: 2.750 (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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1171.312232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.312232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.338887 (E_RNA) where: Base-Base interactions energy: -815.527 where: short stacking energy: -335.035 Base-Backbone interact. energy: -0.481 local terms energy: -358.692036 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -107.452 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1151.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.299235 (E_RNA) where: Base-Base interactions energy: -828.694 where: short stacking energy: -335.810 Base-Backbone interact. energy: -0.294 local terms energy: -324.791975 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -96.995 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1118.551601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.551601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.606270 (E_RNA) where: Base-Base interactions energy: -802.370 where: short stacking energy: -310.535 Base-Backbone interact. energy: 1.115 local terms energy: -319.350993 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -93.089 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1139.738884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.738884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.236701 (E_RNA) where: Base-Base interactions energy: -823.474 where: short stacking energy: -338.725 Base-Backbone interact. energy: -0.027 local terms energy: -319.736350 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -100.768 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1034.712525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.712525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.443710 (E_RNA) where: Base-Base interactions energy: -752.046 where: short stacking energy: -303.710 Base-Backbone interact. energy: 1.825 local terms energy: -287.222596 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 2.731 (S_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: 394 Temperature: 0.900000 Total energy: -1337.435833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.435833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.023583 (E_RNA) where: Base-Base interactions energy: -940.354 where: short stacking energy: -385.689 Base-Backbone interact. energy: -0.201 local terms energy: -398.468041 where: bonds (distance) C4'-P energy: -72.963 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1291.601417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.601417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.840791 (E_RNA) where: Base-Base interactions energy: -926.391 where: short stacking energy: -362.115 Base-Backbone interact. energy: -1.537 local terms energy: -365.912868 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -107.353 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1303.387280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.387280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.228671 (E_RNA) where: Base-Base interactions energy: -943.265 where: short stacking energy: -388.340 Base-Backbone interact. energy: -0.454 local terms energy: -361.509698 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -118.347 Dist. restrs. and SS energy: 1.841 (S_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: 394 Temperature: 1.050000 Total energy: -1261.408088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.408088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.167482 (E_RNA) where: Base-Base interactions energy: -912.210 where: short stacking energy: -368.799 Base-Backbone interact. energy: 0.056 local terms energy: -351.013080 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -74.142 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1245.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.070141 (E_RNA) where: Base-Base interactions energy: -880.132 where: short stacking energy: -362.690 Base-Backbone interact. energy: -0.680 local terms energy: -366.257963 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -114.367 Dist. restrs. and SS energy: 2.024 (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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1212.821606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.731825 (E_RNA) where: Base-Base interactions energy: -859.523 where: short stacking energy: -358.407 Base-Backbone interact. energy: 0.470 local terms energy: -357.678535 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -110.353 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1164.393727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.393727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.074220 (E_RNA) where: Base-Base interactions energy: -832.506 where: short stacking energy: -349.947 Base-Backbone interact. energy: -0.760 local terms energy: -331.807697 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -81.270 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -104.708 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1129.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.280223 (E_RNA) where: Base-Base interactions energy: -820.420 where: short stacking energy: -330.003 Base-Backbone interact. energy: -0.209 local terms energy: -310.651100 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -70.020 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -99.380 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1082.905210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.905210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.116380 (E_RNA) where: Base-Base interactions energy: -781.237 where: short stacking energy: -319.828 Base-Backbone interact. energy: -0.470 local terms energy: -304.409213 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -97.688 Dist. restrs. and SS energy: 3.211 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1071.503703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.503703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.920806 (E_RNA) where: Base-Base interactions energy: -756.522 where: short stacking energy: -295.412 Base-Backbone interact. energy: 2.657 local terms energy: -321.055754 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: 3.417 (S_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: 395 Temperature: 0.900000 Total energy: -1333.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.382381 (E_RNA) where: Base-Base interactions energy: -947.878 where: short stacking energy: -388.418 Base-Backbone interact. energy: -0.240 local terms energy: -387.264360 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -69.098 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -114.088 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1343.054752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.054752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.079553 (E_RNA) where: Base-Base interactions energy: -957.620 where: short stacking energy: -401.016 Base-Backbone interact. energy: -0.527 local terms energy: -386.931691 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -54.936 tors. eta vs tors. theta energy: -119.710 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: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1282.898677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.898677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.734804 (E_RNA) where: Base-Base interactions energy: -910.500 where: short stacking energy: -372.580 Base-Backbone interact. energy: -0.508 local terms energy: -375.861109 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -111.958 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1249.802190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.802190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.049605 (E_RNA) where: Base-Base interactions energy: -894.796 where: short stacking energy: -375.472 Base-Backbone interact. energy: -1.436 local terms energy: -355.817535 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -107.525 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1237.081119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.081119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.887257 (E_RNA) where: Base-Base interactions energy: -884.001 where: short stacking energy: -350.816 Base-Backbone interact. energy: -0.559 local terms energy: -354.327225 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -110.340 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1206.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.741348 (E_RNA) where: Base-Base interactions energy: -872.393 where: short stacking energy: -352.868 Base-Backbone interact. energy: 2.576 local terms energy: -338.924200 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -105.918 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1148.992710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.992710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.214313 (E_RNA) where: Base-Base interactions energy: -816.212 where: short stacking energy: -344.358 Base-Backbone interact. energy: -1.068 local terms energy: -332.934195 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -101.397 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1113.512776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.512776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.053856 (E_RNA) where: Base-Base interactions energy: -798.547 where: short stacking energy: -322.100 Base-Backbone interact. energy: -0.102 local terms energy: -319.404557 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -96.588 Dist. restrs. and SS energy: 4.541 (S_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: 395 Temperature: 1.300000 Total energy: -1099.398969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.578910 (E_RNA) where: Base-Base interactions energy: -789.272 where: short stacking energy: -298.202 Base-Backbone interact. energy: -0.353 local terms energy: -311.953522 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1040.653673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.653673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.023383 (E_RNA) where: Base-Base interactions energy: -736.434 where: short stacking energy: -291.896 Base-Backbone interact. energy: 2.954 local terms energy: -310.543376 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -84.074 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1327.157608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.157608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.797385 (E_RNA) where: Base-Base interactions energy: -954.573 where: short stacking energy: -388.575 Base-Backbone interact. energy: -0.453 local terms energy: -373.770646 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -77.808 flat angles P-C4'-P energy: -65.546 tors. eta vs tors. theta energy: -115.765 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1330.183272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.183272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.005965 (E_RNA) where: Base-Base interactions energy: -957.789 where: short stacking energy: -380.516 Base-Backbone interact. energy: -0.160 local terms energy: -374.057584 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -112.129 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1268.751561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.751561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.951532 (E_RNA) where: Base-Base interactions energy: -910.395 where: short stacking energy: -363.951 Base-Backbone interact. energy: -0.841 local terms energy: -358.715528 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -70.327 flat angles C4'-P-C4' energy: -72.470 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -108.766 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: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1242.570124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.570124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.312176 (E_RNA) where: Base-Base interactions energy: -890.860 where: short stacking energy: -347.126 Base-Backbone interact. energy: 0.413 local terms energy: -353.865362 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -103.259 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1228.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.543718 (E_RNA) where: Base-Base interactions energy: -900.561 where: short stacking energy: -357.680 Base-Backbone interact. energy: -0.304 local terms energy: -328.678785 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -76.246 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -102.499 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1159.907435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.907435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.494759 (E_RNA) where: Base-Base interactions energy: -844.708 where: short stacking energy: -345.184 Base-Backbone interact. energy: 0.211 local terms energy: -317.997543 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -105.508 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1154.780922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.780922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.505190 (E_RNA) where: Base-Base interactions energy: -818.446 where: short stacking energy: -328.837 Base-Backbone interact. energy: -0.593 local terms energy: -338.466639 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -95.430 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1122.389035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.389035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.194177 (E_RNA) where: Base-Base interactions energy: -802.300 where: short stacking energy: -316.150 Base-Backbone interact. energy: -0.548 local terms energy: -321.346038 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -95.157 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1097.183759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.183759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.034611 (E_RNA) where: Base-Base interactions energy: -798.562 where: short stacking energy: -315.345 Base-Backbone interact. energy: 2.920 local terms energy: -306.392491 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -94.637 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1051.741201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.741201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.272565 (E_RNA) where: Base-Base interactions energy: -770.130 where: short stacking energy: -297.120 Base-Backbone interact. energy: -1.279 local terms energy: -284.863878 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1318.690343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.690343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.417612 (E_RNA) where: Base-Base interactions energy: -947.745 where: short stacking energy: -386.775 Base-Backbone interact. energy: -0.373 local terms energy: -372.299681 where: bonds (distance) C4'-P energy: -68.545 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -111.795 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1332.201880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.201880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.956885 (E_RNA) where: Base-Base interactions energy: -955.370 where: short stacking energy: -399.801 Base-Backbone interact. energy: -0.408 local terms energy: -378.179258 where: bonds (distance) C4'-P energy: -69.480 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -117.621 Dist. restrs. and SS energy: 1.755 (S_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: 397 Temperature: 1.000000 Total energy: -1270.343859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.343859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.131061 (E_RNA) where: Base-Base interactions energy: -935.515 where: short stacking energy: -369.982 Base-Backbone interact. energy: -0.225 local terms energy: -336.391109 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -104.777 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1272.195258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.195258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.589008 (E_RNA) where: Base-Base interactions energy: -908.503 where: short stacking energy: -364.079 Base-Backbone interact. energy: -0.976 local terms energy: -365.109890 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -112.795 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1198.450430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.450430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.550953 (E_RNA) where: Base-Base interactions energy: -868.406 where: short stacking energy: -345.226 Base-Backbone interact. energy: 1.781 local terms energy: -332.925712 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -106.858 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1186.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.817787 (E_RNA) where: Base-Base interactions energy: -850.323 where: short stacking energy: -343.711 Base-Backbone interact. energy: -0.389 local terms energy: -338.105592 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -66.361 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -103.031 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1136.320239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.320239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.420227 (E_RNA) where: Base-Base interactions energy: -799.730 where: short stacking energy: -329.879 Base-Backbone interact. energy: -1.221 local terms energy: -337.468579 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: 2.100 (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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1109.821161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.821161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.467952 (E_RNA) where: Base-Base interactions energy: -786.937 where: short stacking energy: -304.175 Base-Backbone interact. energy: -0.022 local terms energy: -325.508282 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -91.589 Dist. restrs. and SS energy: 2.647 (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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1098.783178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.783178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.976425 (E_RNA) where: Base-Base interactions energy: -785.012 where: short stacking energy: -314.736 Base-Backbone interact. energy: 1.726 local terms energy: -318.690316 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -89.409 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1027.339294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.339294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.959166 (E_RNA) where: Base-Base interactions energy: -755.033 where: short stacking energy: -299.058 Base-Backbone interact. energy: 1.159 local terms energy: -275.085063 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -89.537 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1351.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.354464 (E_RNA) where: Base-Base interactions energy: -978.749 where: short stacking energy: -406.837 Base-Backbone interact. energy: -1.251 local terms energy: -373.353863 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -78.915 flat angles P-C4'-P energy: -58.685 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1304.111316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.111316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.433186 (E_RNA) where: Base-Base interactions energy: -919.583 where: short stacking energy: -379.803 Base-Backbone interact. energy: -1.150 local terms energy: -384.701073 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -117.714 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1295.426538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.426538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.027627 (E_RNA) where: Base-Base interactions energy: -907.669 where: short stacking energy: -377.994 Base-Backbone interact. energy: -0.164 local terms energy: -389.194230 where: bonds (distance) C4'-P energy: -67.152 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -84.427 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -117.987 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1252.107431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.107431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.224735 (E_RNA) where: Base-Base interactions energy: -894.208 where: short stacking energy: -358.574 Base-Backbone interact. energy: -0.938 local terms energy: -360.079050 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -70.230 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -105.423 Dist. restrs. and SS energy: 3.117 (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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1233.501486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.501486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.923457 (E_RNA) where: Base-Base interactions energy: -878.083 where: short stacking energy: -351.550 Base-Backbone interact. energy: 1.144 local terms energy: -358.984009 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -108.119 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1197.600880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.600880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.517660 (E_RNA) where: Base-Base interactions energy: -840.408 where: short stacking energy: -348.933 Base-Backbone interact. energy: -1.730 local terms energy: -358.379947 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -107.229 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1130.091434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.091434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.569109 (E_RNA) where: Base-Base interactions energy: -814.423 where: short stacking energy: -326.342 Base-Backbone interact. energy: -0.960 local terms energy: -317.186235 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -78.368 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -92.997 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1142.196352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.196352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.814920 (E_RNA) where: Base-Base interactions energy: -814.490 where: short stacking energy: -328.006 Base-Backbone interact. energy: -0.462 local terms energy: -328.863261 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -96.116 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1080.376878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.376878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.600233 (E_RNA) where: Base-Base interactions energy: -779.419 where: short stacking energy: -304.005 Base-Backbone interact. energy: 1.606 local terms energy: -304.787005 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -90.975 Dist. restrs. and SS energy: 2.223 (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: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1085.309039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.309039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.325125 (E_RNA) where: Base-Base interactions energy: -776.313 where: short stacking energy: -305.419 Base-Backbone interact. energy: -0.044 local terms energy: -311.967593 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -97.714 Dist. restrs. and SS energy: 3.016 (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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1364.731257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.731257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.684843 (E_RNA) where: Base-Base interactions energy: -958.320 where: short stacking energy: -403.338 Base-Backbone interact. energy: -0.836 local terms energy: -407.720317 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -120.777 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1293.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.917553 (E_RNA) where: Base-Base interactions energy: -923.635 where: short stacking energy: -361.198 Base-Backbone interact. energy: 2.552 local terms energy: -373.835295 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1284.311431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.311431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.880741 (E_RNA) where: Base-Base interactions energy: -909.576 where: short stacking energy: -386.868 Base-Backbone interact. energy: -0.109 local terms energy: -377.196486 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -81.144 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -117.217 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1241.697287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.697287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.532544 (E_RNA) where: Base-Base interactions energy: -890.626 where: short stacking energy: -366.623 Base-Backbone interact. energy: 1.089 local terms energy: -354.995028 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -107.204 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1218.851356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.851356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.292409 (E_RNA) where: Base-Base interactions energy: -862.621 where: short stacking energy: -347.420 Base-Backbone interact. energy: -0.963 local terms energy: -356.708511 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -104.638 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1185.502979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.502979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.594282 (E_RNA) where: Base-Base interactions energy: -837.545 where: short stacking energy: -339.501 Base-Backbone interact. energy: -1.250 local terms energy: -347.799682 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -107.270 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1122.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.541470 (E_RNA) where: Base-Base interactions energy: -812.897 where: short stacking energy: -328.580 Base-Backbone interact. energy: 0.534 local terms energy: -311.178147 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -105.262 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1074.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.669012 (E_RNA) where: Base-Base interactions energy: -779.505 where: short stacking energy: -299.198 Base-Backbone interact. energy: -1.359 local terms energy: -296.804978 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -92.623 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1090.345202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.345202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.670823 (E_RNA) where: Base-Base interactions energy: -768.673 where: short stacking energy: -312.392 Base-Backbone interact. energy: -0.966 local terms energy: -325.032162 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -96.649 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: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1098.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.134499 (E_RNA) where: Base-Base interactions energy: -805.114 where: short stacking energy: -327.174 Base-Backbone interact. energy: 0.452 local terms energy: -296.472057 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -100.405 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1358.391826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.391826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.779892 (E_RNA) where: Base-Base interactions energy: -971.349 where: short stacking energy: -403.113 Base-Backbone interact. energy: -0.331 local terms energy: -388.099916 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -82.920 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -122.610 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1309.634668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.471530 (E_RNA) where: Base-Base interactions energy: -928.115 where: short stacking energy: -375.183 Base-Backbone interact. energy: -0.472 local terms energy: -382.884386 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -117.069 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1289.645911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.645911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.175509 (E_RNA) where: Base-Base interactions energy: -913.482 where: short stacking energy: -372.806 Base-Backbone interact. energy: -0.046 local terms energy: -379.037125 where: bonds (distance) C4'-P energy: -72.749 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -112.888 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1241.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.118260 (E_RNA) where: Base-Base interactions energy: -889.782 where: short stacking energy: -367.582 Base-Backbone interact. energy: -0.791 local terms energy: -352.545282 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -115.223 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1204.995353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.995353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.778753 (E_RNA) where: Base-Base interactions energy: -865.870 where: short stacking energy: -357.691 Base-Backbone interact. energy: -0.974 local terms energy: -339.934732 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -110.023 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1165.320455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.320455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.587222 (E_RNA) where: Base-Base interactions energy: -836.712 where: short stacking energy: -345.828 Base-Backbone interact. energy: 1.279 local terms energy: -332.154606 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -100.508 Dist. restrs. and SS energy: 2.267 (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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1110.449456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.449456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.185695 (E_RNA) where: Base-Base interactions energy: -780.370 where: short stacking energy: -304.305 Base-Backbone interact. energy: 2.399 local terms energy: -334.214154 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -95.812 Dist. restrs. and SS energy: 1.736 (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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1113.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.593012 (E_RNA) where: Base-Base interactions energy: -797.007 where: short stacking energy: -322.348 Base-Backbone interact. energy: -0.468 local terms energy: -319.118498 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -93.295 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1091.330884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.330884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.399556 (E_RNA) where: Base-Base interactions energy: -789.184 where: short stacking energy: -322.179 Base-Backbone interact. energy: -0.962 local terms energy: -303.253331 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -85.949 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1063.077100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.077100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.761511 (E_RNA) where: Base-Base interactions energy: -768.408 where: short stacking energy: -299.455 Base-Backbone interact. energy: -1.790 local terms energy: -295.563154 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -91.059 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1372.159123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.159123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.309077 (E_RNA) where: Base-Base interactions energy: -984.709 where: short stacking energy: -397.185 Base-Backbone interact. energy: -0.418 local terms energy: -388.181618 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -58.331 tors. eta vs tors. theta energy: -117.986 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1311.710683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.061016 (E_RNA) where: Base-Base interactions energy: -933.103 where: short stacking energy: -378.328 Base-Backbone interact. energy: 2.257 local terms energy: -382.215755 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -67.807 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -59.894 tors. eta vs tors. theta energy: -115.838 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1299.978123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.978123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.494625 (E_RNA) where: Base-Base interactions energy: -915.779 where: short stacking energy: -371.814 Base-Backbone interact. energy: -2.251 local terms energy: -384.465085 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -78.603 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -117.062 Dist. restrs. and SS energy: 2.517 (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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1291.408538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.408538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.620363 (E_RNA) where: Base-Base interactions energy: -922.592 where: short stacking energy: -369.899 Base-Backbone interact. energy: -2.677 local terms energy: -368.351554 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -110.365 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1220.646057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.646057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.592814 (E_RNA) where: Base-Base interactions energy: -866.194 where: short stacking energy: -344.497 Base-Backbone interact. energy: -0.866 local terms energy: -356.531980 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -66.712 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -105.369 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1168.552655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.552655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.391123 (E_RNA) where: Base-Base interactions energy: -822.038 where: short stacking energy: -332.062 Base-Backbone interact. energy: -1.433 local terms energy: -346.919493 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -101.435 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1140.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.990762 (E_RNA) where: Base-Base interactions energy: -822.715 where: short stacking energy: -334.724 Base-Backbone interact. energy: -0.781 local terms energy: -318.495117 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1123.986432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.986432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.141675 (E_RNA) where: Base-Base interactions energy: -797.365 where: short stacking energy: -327.614 Base-Backbone interact. energy: 0.052 local terms energy: -329.829396 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -96.908 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1119.310768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.310768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.700528 (E_RNA) where: Base-Base interactions energy: -806.289 where: short stacking energy: -338.413 Base-Backbone interact. energy: 0.637 local terms energy: -317.048565 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -108.148 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1020.594141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.982000 (E_RNA) where: Base-Base interactions energy: -729.414 where: short stacking energy: -289.171 Base-Backbone interact. energy: 0.254 local terms energy: -294.821243 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: 3.388 (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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1360.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.907331 (E_RNA) where: Base-Base interactions energy: -968.761 where: short stacking energy: -405.575 Base-Backbone interact. energy: -0.544 local terms energy: -393.602399 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -79.453 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -119.572 Dist. restrs. and SS energy: 2.059 (S_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: 402 Temperature: 0.950000 Total energy: -1309.615824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.615824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.298667 (E_RNA) where: Base-Base interactions energy: -926.556 where: short stacking energy: -366.574 Base-Backbone interact. energy: -0.708 local terms energy: -385.034615 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -117.890 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: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1303.572613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.572613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.294723 (E_RNA) where: Base-Base interactions energy: -926.558 where: short stacking energy: -374.050 Base-Backbone interact. energy: 0.112 local terms energy: -378.849017 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -70.082 flat angles C4'-P-C4' energy: -79.010 flat angles P-C4'-P energy: -57.461 tors. eta vs tors. theta energy: -110.964 Dist. restrs. and SS energy: 1.722 (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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1254.846965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.846965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.343273 (E_RNA) where: Base-Base interactions energy: -899.210 where: short stacking energy: -351.618 Base-Backbone interact. energy: -1.572 local terms energy: -355.560964 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1215.372926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.372926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.487182 (E_RNA) where: Base-Base interactions energy: -858.735 where: short stacking energy: -343.385 Base-Backbone interact. energy: -1.401 local terms energy: -357.351733 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -75.726 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -102.035 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1177.696054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.696054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.895599 (E_RNA) where: Base-Base interactions energy: -832.313 where: short stacking energy: -344.112 Base-Backbone interact. energy: -0.450 local terms energy: -347.132928 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -103.695 Dist. restrs. and SS energy: 2.200 (S_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: 402 Temperature: 1.200000 Total energy: -1114.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.883412 (E_RNA) where: Base-Base interactions energy: -802.941 where: short stacking energy: -319.096 Base-Backbone interact. energy: 9.600 local terms energy: -324.541882 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -95.519 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1088.049673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.049673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.827821 (E_RNA) where: Base-Base interactions energy: -807.253 where: short stacking energy: -303.241 Base-Backbone interact. energy: -0.045 local terms energy: -282.529864 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -90.649 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1112.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.518415 (E_RNA) where: Base-Base interactions energy: -802.339 where: short stacking energy: -313.188 Base-Backbone interact. energy: -0.200 local terms energy: -311.979321 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -100.910 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1040.289745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.289745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.859970 (E_RNA) where: Base-Base interactions energy: -757.728 where: short stacking energy: -292.387 Base-Backbone interact. energy: -1.108 local terms energy: -284.023622 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -81.733 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1359.836132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.836132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.048830 (E_RNA) where: Base-Base interactions energy: -972.959 where: short stacking energy: -409.553 Base-Backbone interact. energy: -0.671 local terms energy: -388.419397 where: bonds (distance) C4'-P energy: -74.148 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -85.078 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -117.940 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1325.483561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.483561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.707722 (E_RNA) where: Base-Base interactions energy: -936.781 where: short stacking energy: -394.771 Base-Backbone interact. energy: -0.892 local terms energy: -391.034247 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -66.000 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -112.675 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1270.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.260393 (E_RNA) where: Base-Base interactions energy: -910.721 where: short stacking energy: -377.704 Base-Backbone interact. energy: -0.338 local terms energy: -361.201561 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -80.543 flat angles P-C4'-P energy: -52.654 tors. eta vs tors. theta energy: -111.226 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1227.245705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.245705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.647025 (E_RNA) where: Base-Base interactions energy: -879.142 where: short stacking energy: -363.630 Base-Backbone interact. energy: -0.617 local terms energy: -348.888568 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -111.188 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1253.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.254512 (E_RNA) where: Base-Base interactions energy: -890.601 where: short stacking energy: -351.667 Base-Backbone interact. energy: -0.050 local terms energy: -364.603593 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -105.510 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1188.616622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.616622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.060799 (E_RNA) where: Base-Base interactions energy: -854.045 where: short stacking energy: -355.797 Base-Backbone interact. energy: 0.280 local terms energy: -337.295635 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -111.602 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1119.027302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.027302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.820878 (E_RNA) where: Base-Base interactions energy: -812.423 where: short stacking energy: -334.232 Base-Backbone interact. energy: 0.444 local terms energy: -310.914330 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -96.248 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1096.576184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.576184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.030924 (E_RNA) where: Base-Base interactions energy: -795.807 where: short stacking energy: -327.681 Base-Backbone interact. energy: 0.086 local terms energy: -304.310520 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -96.681 Dist. restrs. and SS energy: 3.455 (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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1085.405772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.405772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.084920 (E_RNA) where: Base-Base interactions energy: -772.642 where: short stacking energy: -313.790 Base-Backbone interact. energy: -0.219 local terms energy: -316.224414 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -95.188 Dist. restrs. and SS energy: 3.679 (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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1066.293420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.293420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.522389 (E_RNA) where: Base-Base interactions energy: -778.470 where: short stacking energy: -305.168 Base-Backbone interact. energy: 0.317 local terms energy: -291.369211 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -95.592 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1369.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.977181 (E_RNA) where: Base-Base interactions energy: -975.958 where: short stacking energy: -400.189 Base-Backbone interact. energy: -1.011 local terms energy: -394.007996 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -79.125 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -120.999 Dist. restrs. and SS energy: 1.950 (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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1302.217062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.217062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.378445 (E_RNA) where: Base-Base interactions energy: -920.183 where: short stacking energy: -376.068 Base-Backbone interact. energy: -0.412 local terms energy: -383.783104 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -84.672 flat angles P-C4'-P energy: -59.320 tors. eta vs tors. theta energy: -114.214 Dist. restrs. and SS energy: 2.161 (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: 404 Temperature: 1.000000 Total energy: -1275.359874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.359874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.393999 (E_RNA) where: Base-Base interactions energy: -928.031 where: short stacking energy: -382.820 Base-Backbone interact. energy: -0.279 local terms energy: -349.084120 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1237.412537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.412537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.534100 (E_RNA) where: Base-Base interactions energy: -889.446 where: short stacking energy: -358.438 Base-Backbone interact. energy: -0.385 local terms energy: -349.703689 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -70.641 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -107.847 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1253.158456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.158456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.452454 (E_RNA) where: Base-Base interactions energy: -901.167 where: short stacking energy: -360.801 Base-Backbone interact. energy: -2.150 local terms energy: -353.134927 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -112.303 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1192.487124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.487124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.444066 (E_RNA) where: Base-Base interactions energy: -849.014 where: short stacking energy: -345.407 Base-Backbone interact. energy: 0.338 local terms energy: -345.768375 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1108.743190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.743190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.039448 (E_RNA) where: Base-Base interactions energy: -803.113 where: short stacking energy: -319.242 Base-Backbone interact. energy: 3.761 local terms energy: -312.687374 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1120.958218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.958218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.745848 (E_RNA) where: Base-Base interactions energy: -778.130 where: short stacking energy: -314.438 Base-Backbone interact. energy: -0.290 local terms energy: -343.325475 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -99.582 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1083.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.006613 (E_RNA) where: Base-Base interactions energy: -803.758 where: short stacking energy: -326.736 Base-Backbone interact. energy: -0.260 local terms energy: -282.988950 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -90.402 Dist. restrs. and SS energy: 3.163 (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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1086.044693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.044693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.645902 (E_RNA) where: Base-Base interactions energy: -775.251 where: short stacking energy: -314.931 Base-Backbone interact. energy: -1.344 local terms energy: -312.051191 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -90.916 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1364.303475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.303475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.059943 (E_RNA) where: Base-Base interactions energy: -958.382 where: short stacking energy: -393.429 Base-Backbone interact. energy: -3.334 local terms energy: -404.343350 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -69.519 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -122.855 Dist. restrs. and SS energy: 1.756 (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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1306.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.206666 (E_RNA) where: Base-Base interactions energy: -917.276 where: short stacking energy: -383.516 Base-Backbone interact. energy: -0.501 local terms energy: -391.429404 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -116.260 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1280.486307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.486307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.337733 (E_RNA) where: Base-Base interactions energy: -925.339 where: short stacking energy: -367.014 Base-Backbone interact. energy: -0.383 local terms energy: -356.616392 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -112.302 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) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1283.834160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.834160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.692608 (E_RNA) where: Base-Base interactions energy: -930.696 where: short stacking energy: -395.835 Base-Backbone interact. energy: -0.585 local terms energy: -354.411972 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -72.046 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -122.773 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1191.823652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.823652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.125966 (E_RNA) where: Base-Base interactions energy: -863.486 where: short stacking energy: -362.701 Base-Backbone interact. energy: 1.761 local terms energy: -335.401872 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -108.952 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1193.109173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.109173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.742334 (E_RNA) where: Base-Base interactions energy: -854.971 where: short stacking energy: -346.388 Base-Backbone interact. energy: 0.069 local terms energy: -339.839610 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -105.228 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1111.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.607491 (E_RNA) where: Base-Base interactions energy: -812.705 where: short stacking energy: -326.291 Base-Backbone interact. energy: 0.386 local terms energy: -301.288150 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -74.937 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -90.756 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1119.329839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.329839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.850291 (E_RNA) where: Base-Base interactions energy: -792.534 where: short stacking energy: -306.498 Base-Backbone interact. energy: -0.335 local terms energy: -328.981400 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1102.767913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.767913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.252989 (E_RNA) where: Base-Base interactions energy: -813.867 where: short stacking energy: -329.649 Base-Backbone interact. energy: -0.150 local terms energy: -292.235793 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -96.341 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1064.154320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.154320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.697659 (E_RNA) where: Base-Base interactions energy: -736.078 where: short stacking energy: -292.607 Base-Backbone interact. energy: -1.729 local terms energy: -328.890655 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -91.082 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1343.413258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.413258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.071208 (E_RNA) where: Base-Base interactions energy: -958.648 where: short stacking energy: -404.351 Base-Backbone interact. energy: -1.954 local terms energy: -384.469172 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -115.589 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1321.130427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.130427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.713498 (E_RNA) where: Base-Base interactions energy: -938.168 where: short stacking energy: -389.460 Base-Backbone interact. energy: 0.760 local terms energy: -385.305440 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -116.614 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: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1290.268352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.268352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.255178 (E_RNA) where: Base-Base interactions energy: -907.822 where: short stacking energy: -377.502 Base-Backbone interact. energy: -0.738 local terms energy: -383.695644 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -123.132 Dist. restrs. and SS energy: 1.987 (S_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: 406 Temperature: 1.050000 Total energy: -1268.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.724647 (E_RNA) where: Base-Base interactions energy: -907.296 where: short stacking energy: -351.318 Base-Backbone interact. energy: 0.544 local terms energy: -363.972491 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -84.627 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -107.423 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1237.350627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.350627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.196938 (E_RNA) where: Base-Base interactions energy: -863.380 where: short stacking energy: -357.300 Base-Backbone interact. energy: -1.385 local terms energy: -374.431484 where: bonds (distance) C4'-P energy: -72.224 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -75.601 flat angles P-C4'-P energy: -52.617 tors. eta vs tors. theta energy: -112.092 Dist. restrs. and SS energy: 1.846 (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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1215.439432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.439432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.636426 (E_RNA) where: Base-Base interactions energy: -873.845 where: short stacking energy: -367.685 Base-Backbone interact. energy: 0.191 local terms energy: -343.982793 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -109.537 Dist. restrs. and SS energy: 2.197 (S_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: 406 Temperature: 1.200000 Total energy: -1133.506173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.506173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.140644 (E_RNA) where: Base-Base interactions energy: -814.842 where: short stacking energy: -322.333 Base-Backbone interact. energy: -0.830 local terms energy: -320.469300 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -93.401 Dist. restrs. and SS energy: 2.634 (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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1050.642089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.642089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.284726 (E_RNA) where: Base-Base interactions energy: -740.686 where: short stacking energy: -290.586 Base-Backbone interact. energy: 2.709 local terms energy: -315.307189 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -91.287 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1096.939975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.939975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.095610 (E_RNA) where: Base-Base interactions energy: -786.243 where: short stacking energy: -319.383 Base-Backbone interact. energy: -1.336 local terms energy: -311.516047 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -98.004 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1102.891483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.891483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.757727 (E_RNA) where: Base-Base interactions energy: -796.276 where: short stacking energy: -298.968 Base-Backbone interact. energy: 0.138 local terms energy: -309.619696 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -91.043 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1336.408380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.408380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.668880 (E_RNA) where: Base-Base interactions energy: -950.145 where: short stacking energy: -391.918 Base-Backbone interact. energy: -1.277 local terms energy: -387.246979 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -120.023 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1327.952399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.952399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.443385 (E_RNA) where: Base-Base interactions energy: -939.449 where: short stacking energy: -397.413 Base-Backbone interact. energy: -0.489 local terms energy: -389.505115 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -67.164 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -120.980 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: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1300.590952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.590952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.697106 (E_RNA) where: Base-Base interactions energy: -913.996 where: short stacking energy: -381.706 Base-Backbone interact. energy: -0.455 local terms energy: -388.246543 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -117.526 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1248.948366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.948366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.408433 (E_RNA) where: Base-Base interactions energy: -893.292 where: short stacking energy: -371.524 Base-Backbone interact. energy: -0.991 local terms energy: -356.124927 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -109.069 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1245.155246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.155246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.202581 (E_RNA) where: Base-Base interactions energy: -890.674 where: short stacking energy: -366.721 Base-Backbone interact. energy: 0.159 local terms energy: -356.687205 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -115.572 Dist. restrs. and SS energy: 2.047 (S_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: 407 Temperature: 1.150000 Total energy: -1197.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.436699 (E_RNA) where: Base-Base interactions energy: -856.447 where: short stacking energy: -357.850 Base-Backbone interact. energy: 0.505 local terms energy: -342.514016 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -107.818 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1187.842297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.842297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.341716 (E_RNA) where: Base-Base interactions energy: -862.864 where: short stacking energy: -341.782 Base-Backbone interact. energy: -0.682 local terms energy: -326.795590 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -99.105 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1098.567037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.567037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.820400 (E_RNA) where: Base-Base interactions energy: -791.883 where: short stacking energy: -311.094 Base-Backbone interact. energy: -0.350 local terms energy: -307.586967 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -93.956 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1041.049493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.049493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.127326 (E_RNA) where: Base-Base interactions energy: -742.416 where: short stacking energy: -298.204 Base-Backbone interact. energy: -0.968 local terms energy: -300.743536 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1106.541060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.541060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.576502 (E_RNA) where: Base-Base interactions energy: -781.183 where: short stacking energy: -327.178 Base-Backbone interact. energy: 0.787 local terms energy: -332.180829 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -77.724 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -102.962 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1330.370587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.370587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.953424 (E_RNA) where: Base-Base interactions energy: -940.903 where: short stacking energy: -380.511 Base-Backbone interact. energy: -1.434 local terms energy: -390.616389 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -58.991 tors. eta vs tors. theta energy: -118.644 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1327.283603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.283603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.186569 (E_RNA) where: Base-Base interactions energy: -933.038 where: short stacking energy: -381.977 Base-Backbone interact. energy: -0.588 local terms energy: -396.560179 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -59.939 tors. eta vs tors. theta energy: -122.687 Dist. restrs. and SS energy: 2.903 (S_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: 408 Temperature: 1.000000 Total energy: -1285.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.000247 (E_RNA) where: Base-Base interactions energy: -915.228 where: short stacking energy: -377.170 Base-Backbone interact. energy: -0.884 local terms energy: -370.888678 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -114.328 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1252.663103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.663103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.216116 (E_RNA) where: Base-Base interactions energy: -890.838 where: short stacking energy: -378.877 Base-Backbone interact. energy: -0.396 local terms energy: -362.982674 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -113.289 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1257.566728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.566728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.165992 (E_RNA) where: Base-Base interactions energy: -884.132 where: short stacking energy: -363.277 Base-Backbone interact. energy: -1.624 local terms energy: -374.409763 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 2.599 (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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1195.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.536408 (E_RNA) where: Base-Base interactions energy: -849.936 where: short stacking energy: -344.021 Base-Backbone interact. energy: -0.405 local terms energy: -347.243554 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -66.632 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -105.030 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1149.321562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.321562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.000618 (E_RNA) where: Base-Base interactions energy: -830.444 where: short stacking energy: -341.446 Base-Backbone interact. energy: -0.044 local terms energy: -321.511710 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -99.116 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1119.500554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.500554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.385573 (E_RNA) where: Base-Base interactions energy: -805.664 where: short stacking energy: -322.275 Base-Backbone interact. energy: -0.835 local terms energy: -315.803448 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -94.098 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1123.353468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.353468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.033150 (E_RNA) where: Base-Base interactions energy: -813.028 where: short stacking energy: -321.284 Base-Backbone interact. energy: -0.730 local terms energy: -312.275200 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -101.388 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1033.368722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.368722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.995313 (E_RNA) where: Base-Base interactions energy: -738.747 where: short stacking energy: -286.753 Base-Backbone interact. energy: -0.383 local terms energy: -297.773655 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -80.409 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1340.664198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.664198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.841498 (E_RNA) where: Base-Base interactions energy: -955.988 where: short stacking energy: -400.246 Base-Backbone interact. energy: 2.689 local terms energy: -388.542610 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -117.238 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1315.616307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.582140 (E_RNA) where: Base-Base interactions energy: -932.572 where: short stacking energy: -398.459 Base-Backbone interact. energy: -0.564 local terms energy: -383.446637 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -112.946 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: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1282.728546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.728546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.253081 (E_RNA) where: Base-Base interactions energy: -922.509 where: short stacking energy: -384.574 Base-Backbone interact. energy: -0.137 local terms energy: -362.607049 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -74.626 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -115.818 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1261.141147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.141147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.801651 (E_RNA) where: Base-Base interactions energy: -892.126 where: short stacking energy: -352.204 Base-Backbone interact. energy: -1.126 local terms energy: -369.549558 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -77.897 flat angles P-C4'-P energy: -56.562 tors. eta vs tors. theta energy: -113.182 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1209.668908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.668908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.266764 (E_RNA) where: Base-Base interactions energy: -864.714 where: short stacking energy: -360.301 Base-Backbone interact. energy: -0.165 local terms energy: -348.387796 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -71.428 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -108.527 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1172.730843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.730843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.044899 (E_RNA) where: Base-Base interactions energy: -840.021 where: short stacking energy: -324.228 Base-Backbone interact. energy: 0.528 local terms energy: -335.575695 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1166.371126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.371126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.637763 (E_RNA) where: Base-Base interactions energy: -847.615 where: short stacking energy: -344.777 Base-Backbone interact. energy: -1.830 local terms energy: -319.193207 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1136.986515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.986515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.452370 (E_RNA) where: Base-Base interactions energy: -825.633 where: short stacking energy: -331.861 Base-Backbone interact. energy: -1.133 local terms energy: -312.686922 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -96.926 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1100.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.060726 (E_RNA) where: Base-Base interactions energy: -791.911 where: short stacking energy: -305.142 Base-Backbone interact. energy: -0.295 local terms energy: -310.854392 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -93.525 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1023.699367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.699367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.173405 (E_RNA) where: Base-Base interactions energy: -741.141 where: short stacking energy: -293.336 Base-Backbone interact. energy: 0.274 local terms energy: -284.306663 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -82.125 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1344.272177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.272177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.259308 (E_RNA) where: Base-Base interactions energy: -955.940 where: short stacking energy: -388.940 Base-Backbone interact. energy: 1.474 local terms energy: -391.792870 where: bonds (distance) C4'-P energy: -70.804 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -56.902 tors. eta vs tors. theta energy: -116.701 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1312.449767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.449767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.734142 (E_RNA) where: Base-Base interactions energy: -916.853 where: short stacking energy: -371.817 Base-Backbone interact. energy: -1.640 local terms energy: -396.240821 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -108.463 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1288.923728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.923728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.555970 (E_RNA) where: Base-Base interactions energy: -915.420 where: short stacking energy: -376.635 Base-Backbone interact. energy: -0.342 local terms energy: -375.793588 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -114.892 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1257.665887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.303396 (E_RNA) where: Base-Base interactions energy: -893.828 where: short stacking energy: -357.136 Base-Backbone interact. energy: -0.207 local terms energy: -366.267778 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1220.744270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.744270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.938689 (E_RNA) where: Base-Base interactions energy: -858.996 where: short stacking energy: -359.413 Base-Backbone interact. energy: -0.882 local terms energy: -363.060968 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -110.333 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1203.380971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.380971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.618602 (E_RNA) where: Base-Base interactions energy: -854.462 where: short stacking energy: -358.478 Base-Backbone interact. energy: -0.662 local terms energy: -351.494548 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -48.062 tors. eta vs tors. theta energy: -107.465 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1154.486236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.486236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.366888 (E_RNA) where: Base-Base interactions energy: -814.385 where: short stacking energy: -338.250 Base-Backbone interact. energy: -0.695 local terms energy: -341.286580 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -100.701 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1112.386679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.386679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.151213 (E_RNA) where: Base-Base interactions energy: -796.211 where: short stacking energy: -311.205 Base-Backbone interact. energy: -0.957 local terms energy: -316.982943 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -92.721 Dist. restrs. and SS energy: 1.765 (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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1058.505871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.553879 (E_RNA) where: Base-Base interactions energy: -787.454 where: short stacking energy: -310.555 Base-Backbone interact. energy: -0.737 local terms energy: -273.362680 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -88.768 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -998.013666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.013666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.005902 (E_RNA) where: Base-Base interactions energy: -722.379 where: short stacking energy: -280.613 Base-Backbone interact. energy: 1.465 local terms energy: -282.092689 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1334.003179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.003179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.886481 (E_RNA) where: Base-Base interactions energy: -946.723 where: short stacking energy: -390.236 Base-Backbone interact. energy: -0.133 local terms energy: -389.030206 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -118.514 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1308.532494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.017958 (E_RNA) where: Base-Base interactions energy: -932.883 where: short stacking energy: -366.273 Base-Backbone interact. energy: -0.329 local terms energy: -377.715310 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -72.612 flat angles C4'-P-C4' energy: -76.702 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -112.806 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1290.737509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.737509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.285200 (E_RNA) where: Base-Base interactions energy: -894.042 where: short stacking energy: -377.727 Base-Backbone interact. energy: -1.798 local terms energy: -397.445528 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -73.442 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -118.352 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1267.399170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.399170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.221707 (E_RNA) where: Base-Base interactions energy: -918.643 where: short stacking energy: -371.980 Base-Backbone interact. energy: -0.582 local terms energy: -349.997024 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -81.431 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -107.490 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1200.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.714074 (E_RNA) where: Base-Base interactions energy: -860.239 where: short stacking energy: -353.762 Base-Backbone interact. energy: 0.577 local terms energy: -343.052406 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -99.521 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1165.390435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.390435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.147013 (E_RNA) where: Base-Base interactions energy: -828.390 where: short stacking energy: -328.246 Base-Backbone interact. energy: -0.795 local terms energy: -337.961930 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -98.731 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1194.269152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.269152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.639008 (E_RNA) where: Base-Base interactions energy: -844.589 where: short stacking energy: -353.147 Base-Backbone interact. energy: -0.609 local terms energy: -351.440837 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -110.593 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1145.783085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.783085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.634565 (E_RNA) where: Base-Base interactions energy: -820.908 where: short stacking energy: -318.314 Base-Backbone interact. energy: 0.075 local terms energy: -327.801526 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -68.979 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -100.367 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1083.949736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.949736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.765086 (E_RNA) where: Base-Base interactions energy: -793.085 where: short stacking energy: -325.014 Base-Backbone interact. energy: 3.101 local terms energy: -295.781158 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1018.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.619993 (E_RNA) where: Base-Base interactions energy: -738.317 where: short stacking energy: -294.456 Base-Backbone interact. energy: 0.233 local terms energy: -282.535702 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1325.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.949100 (E_RNA) where: Base-Base interactions energy: -935.464 where: short stacking energy: -384.678 Base-Backbone interact. energy: 1.515 local terms energy: -394.000365 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -75.761 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -112.363 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1321.806007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.806007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.652560 (E_RNA) where: Base-Base interactions energy: -945.534 where: short stacking energy: -392.662 Base-Backbone interact. energy: 0.332 local terms energy: -378.451424 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -112.478 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1299.082773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.082773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.118672 (E_RNA) where: Base-Base interactions energy: -920.412 where: short stacking energy: -372.926 Base-Backbone interact. energy: -0.316 local terms energy: -380.415398 where: bonds (distance) C4'-P energy: -62.803 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1239.706693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.706693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.305947 (E_RNA) where: Base-Base interactions energy: -874.166 where: short stacking energy: -345.501 Base-Backbone interact. energy: -0.688 local terms energy: -366.451690 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -77.227 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -112.108 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1209.015605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.015605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.527036 (E_RNA) where: Base-Base interactions energy: -864.167 where: short stacking energy: -353.788 Base-Backbone interact. energy: -2.206 local terms energy: -345.154351 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -110.867 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1186.118059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.118059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.692340 (E_RNA) where: Base-Base interactions energy: -870.586 where: short stacking energy: -364.581 Base-Backbone interact. energy: -0.397 local terms energy: -317.709854 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -105.123 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1145.897821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.897821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.370486 (E_RNA) where: Base-Base interactions energy: -834.999 where: short stacking energy: -345.700 Base-Backbone interact. energy: -1.584 local terms energy: -311.495648 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -68.004 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -99.334 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1144.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.005365 (E_RNA) where: Base-Base interactions energy: -816.135 where: short stacking energy: -336.292 Base-Backbone interact. energy: 1.703 local terms energy: -332.573774 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -101.297 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1030.336179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.336179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.778113 (E_RNA) where: Base-Base interactions energy: -728.005 where: short stacking energy: -312.821 Base-Backbone interact. energy: -1.871 local terms energy: -307.902139 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: 7.442 (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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1048.728366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.728366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.644923 (E_RNA) where: Base-Base interactions energy: -790.318 where: short stacking energy: -311.032 Base-Backbone interact. energy: 1.080 local terms energy: -261.407319 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -93.492 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1316.503380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.503380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.422643 (E_RNA) where: Base-Base interactions energy: -932.243 where: short stacking energy: -384.767 Base-Backbone interact. energy: -0.393 local terms energy: -385.786597 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -116.898 Dist. restrs. and SS energy: 1.919 (S_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: 413 Temperature: 0.950000 Total energy: -1313.173114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.173114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.048944 (E_RNA) where: Base-Base interactions energy: -954.945 where: short stacking energy: -387.374 Base-Backbone interact. energy: -0.925 local terms energy: -360.921703 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -110.676 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1302.665347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.665347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.103096 (E_RNA) where: Base-Base interactions energy: -930.747 where: short stacking energy: -381.482 Base-Backbone interact. energy: -0.453 local terms energy: -373.902870 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -109.525 Dist. restrs. and SS energy: 2.438 (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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1243.722709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.380548 (E_RNA) where: Base-Base interactions energy: -898.201 where: short stacking energy: -363.768 Base-Backbone interact. energy: -2.451 local terms energy: -344.728470 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -109.533 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1210.815942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.815942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.951228 (E_RNA) where: Base-Base interactions energy: -866.060 where: short stacking energy: -361.360 Base-Backbone interact. energy: -0.185 local terms energy: -347.705948 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -69.375 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -107.967 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1162.189109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.189109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.558844 (E_RNA) where: Base-Base interactions energy: -850.007 where: short stacking energy: -348.136 Base-Backbone interact. energy: -0.765 local terms energy: -313.786689 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -102.992 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1138.929275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.929275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.688752 (E_RNA) where: Base-Base interactions energy: -824.366 where: short stacking energy: -327.912 Base-Backbone interact. energy: -0.212 local terms energy: -316.110521 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1136.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.140800 (E_RNA) where: Base-Base interactions energy: -802.025 where: short stacking energy: -331.265 Base-Backbone interact. energy: -0.088 local terms energy: -336.028163 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -101.939 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1021.624269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.624269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.529400 (E_RNA) where: Base-Base interactions energy: -731.420 where: short stacking energy: -286.380 Base-Backbone interact. energy: -0.475 local terms energy: -294.106043 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1067.570887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.570887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.731007 (E_RNA) where: Base-Base interactions energy: -784.695 where: short stacking energy: -316.621 Base-Backbone interact. energy: 0.629 local terms energy: -285.665248 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -92.762 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1337.809425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.809425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.123049 (E_RNA) where: Base-Base interactions energy: -956.313 where: short stacking energy: -393.652 Base-Backbone interact. energy: -0.304 local terms energy: -383.505882 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -120.327 Dist. restrs. and SS energy: 2.314 (S_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: 414 Temperature: 0.950000 Total energy: -1295.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.456504 (E_RNA) where: Base-Base interactions energy: -930.590 where: short stacking energy: -377.942 Base-Backbone interact. energy: 0.569 local terms energy: -367.435816 where: bonds (distance) C4'-P energy: -71.652 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -113.896 Dist. restrs. and SS energy: 1.926 (S_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: 414 Temperature: 1.000000 Total energy: -1265.941514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.941514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.176743 (E_RNA) where: Base-Base interactions energy: -909.739 where: short stacking energy: -367.480 Base-Backbone interact. energy: -1.406 local terms energy: -356.032454 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -73.271 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -105.142 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1264.653417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.653417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.392324 (E_RNA) where: Base-Base interactions energy: -905.717 where: short stacking energy: -355.965 Base-Backbone interact. energy: -1.445 local terms energy: -359.229747 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -81.245 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -109.948 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1210.193172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.193172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.700018 (E_RNA) where: Base-Base interactions energy: -874.930 where: short stacking energy: -360.953 Base-Backbone interact. energy: -0.200 local terms energy: -337.569461 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -102.135 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1178.155451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.155451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.163657 (E_RNA) where: Base-Base interactions energy: -845.257 where: short stacking energy: -332.469 Base-Backbone interact. energy: -0.092 local terms energy: -334.814707 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -103.565 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1145.234189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.234189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.856544 (E_RNA) where: Base-Base interactions energy: -808.109 where: short stacking energy: -327.883 Base-Backbone interact. energy: -0.245 local terms energy: -339.502905 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: 2.622 (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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1117.122033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.122033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.982822 (E_RNA) where: Base-Base interactions energy: -804.177 where: short stacking energy: -329.670 Base-Backbone interact. energy: -1.258 local terms energy: -314.548250 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -104.457 Dist. restrs. and SS energy: 2.861 (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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1111.476229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.476229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.393127 (E_RNA) where: Base-Base interactions energy: -801.958 where: short stacking energy: -318.147 Base-Backbone interact. energy: -2.262 local terms energy: -309.172950 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -94.560 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1030.021062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.021062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.979510 (E_RNA) where: Base-Base interactions energy: -755.306 where: short stacking energy: -293.633 Base-Backbone interact. energy: -0.529 local terms energy: -278.144654 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -88.861 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1335.055465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.055465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.566796 (E_RNA) where: Base-Base interactions energy: -940.400 where: short stacking energy: -384.671 Base-Backbone interact. energy: -1.641 local terms energy: -394.525772 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -76.958 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -122.359 Dist. restrs. and SS energy: 1.511 (S_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: 415 Temperature: 0.950000 Total energy: -1307.415898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.233453 (E_RNA) where: Base-Base interactions energy: -935.633 where: short stacking energy: -386.496 Base-Backbone interact. energy: -0.591 local terms energy: -374.009930 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -118.118 Dist. restrs. and SS energy: 2.818 (S_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: 415 Temperature: 1.000000 Total energy: -1287.435232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.435232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.765035 (E_RNA) where: Base-Base interactions energy: -918.757 where: short stacking energy: -384.439 Base-Backbone interact. energy: -2.283 local terms energy: -368.724595 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -115.347 Dist. restrs. and SS energy: 2.330 (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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1269.060760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.060760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.461710 (E_RNA) where: Base-Base interactions energy: -913.179 where: short stacking energy: -367.594 Base-Backbone interact. energy: -0.981 local terms energy: -357.301472 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -106.245 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: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1206.536943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.536943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.273527 (E_RNA) where: Base-Base interactions energy: -863.955 where: short stacking energy: -347.311 Base-Backbone interact. energy: -1.190 local terms energy: -343.128852 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -99.974 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1161.375631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.375631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.906427 (E_RNA) where: Base-Base interactions energy: -841.916 where: short stacking energy: -337.066 Base-Backbone interact. energy: -0.864 local terms energy: -322.125752 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -100.004 Dist. restrs. and SS energy: 3.531 (S_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: 415 Temperature: 1.200000 Total energy: -1174.632230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.632230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.449074 (E_RNA) where: Base-Base interactions energy: -827.686 where: short stacking energy: -346.880 Base-Backbone interact. energy: -0.669 local terms energy: -348.094087 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -66.228 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -109.155 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1129.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.023642 (E_RNA) where: Base-Base interactions energy: -801.812 where: short stacking energy: -309.806 Base-Backbone interact. energy: -1.618 local terms energy: -327.594270 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -99.919 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1084.078020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.078020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.345859 (E_RNA) where: Base-Base interactions energy: -760.884 where: short stacking energy: -303.210 Base-Backbone interact. energy: 0.436 local terms energy: -327.898729 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -86.229 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1005.619941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.619941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.547825 (E_RNA) where: Base-Base interactions energy: -723.768 where: short stacking energy: -287.218 Base-Backbone interact. energy: -0.425 local terms energy: -285.355340 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1323.683189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.683189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.370707 (E_RNA) where: Base-Base interactions energy: -916.140 where: short stacking energy: -381.506 Base-Backbone interact. energy: -0.240 local terms energy: -408.990865 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -84.575 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -114.919 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1309.645076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.645076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.995094 (E_RNA) where: Base-Base interactions energy: -934.497 where: short stacking energy: -388.131 Base-Backbone interact. energy: 0.375 local terms energy: -377.437976 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -79.759 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -116.807 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1278.755292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.755292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.227934 (E_RNA) where: Base-Base interactions energy: -911.459 where: short stacking energy: -371.046 Base-Backbone interact. energy: -0.215 local terms energy: -370.554668 where: bonds (distance) C4'-P energy: -69.363 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -109.177 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1236.991661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.991661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.763733 (E_RNA) where: Base-Base interactions energy: -882.597 where: short stacking energy: -334.611 Base-Backbone interact. energy: -0.723 local terms energy: -355.443478 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -103.156 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1220.489001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.489001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.943136 (E_RNA) where: Base-Base interactions energy: -870.144 where: short stacking energy: -359.742 Base-Backbone interact. energy: -0.307 local terms energy: -352.492896 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -108.008 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1179.279705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.279705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.557528 (E_RNA) where: Base-Base interactions energy: -841.696 where: short stacking energy: -327.310 Base-Backbone interact. energy: -0.187 local terms energy: -340.673673 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -96.917 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1176.314665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.314665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.770409 (E_RNA) where: Base-Base interactions energy: -832.949 where: short stacking energy: -331.738 Base-Backbone interact. energy: -1.079 local terms energy: -343.742382 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -65.043 flat angles C4'-P-C4' energy: -68.298 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: 1.456 (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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1146.403669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.403669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.511747 (E_RNA) where: Base-Base interactions energy: -833.951 where: short stacking energy: -346.443 Base-Backbone interact. energy: 0.627 local terms energy: -315.188143 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -106.403 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1077.566404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.566404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.194264 (E_RNA) where: Base-Base interactions energy: -784.961 where: short stacking energy: -310.694 Base-Backbone interact. energy: -0.680 local terms energy: -293.553167 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -84.065 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1015.208940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.208940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.144131 (E_RNA) where: Base-Base interactions energy: -739.285 where: short stacking energy: -293.231 Base-Backbone interact. energy: 1.761 local terms energy: -281.620319 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -81.110 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1331.207882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.207882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.580081 (E_RNA) where: Base-Base interactions energy: -944.897 where: short stacking energy: -397.290 Base-Backbone interact. energy: -2.255 local terms energy: -385.427383 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -61.202 tors. eta vs tors. theta energy: -113.811 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1313.697298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.697298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.553716 (E_RNA) where: Base-Base interactions energy: -949.538 where: short stacking energy: -387.902 Base-Backbone interact. energy: 0.308 local terms energy: -366.668759 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -112.453 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1307.350632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.350632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.360917 (E_RNA) where: Base-Base interactions energy: -930.111 where: short stacking energy: -387.430 Base-Backbone interact. energy: -0.917 local terms energy: -378.333294 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -80.143 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -119.723 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1264.313109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.313109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.884070 (E_RNA) where: Base-Base interactions energy: -898.633 where: short stacking energy: -359.655 Base-Backbone interact. energy: 0.203 local terms energy: -368.503202 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -56.651 tors. eta vs tors. theta energy: -113.729 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1197.519597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.519597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.015077 (E_RNA) where: Base-Base interactions energy: -870.701 where: short stacking energy: -358.215 Base-Backbone interact. energy: -0.406 local terms energy: -329.907376 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -53.308 tors. eta vs tors. theta energy: -105.114 Dist. restrs. and SS energy: 3.495 (S_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: 417 Temperature: 1.150000 Total energy: -1183.546466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.546466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.368835 (E_RNA) where: Base-Base interactions energy: -850.050 where: short stacking energy: -343.303 Base-Backbone interact. energy: -0.376 local terms energy: -334.942215 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -104.835 Dist. restrs. and SS energy: 1.822 (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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1157.231698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.231698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.584769 (E_RNA) where: Base-Base interactions energy: -831.376 where: short stacking energy: -344.633 Base-Backbone interact. energy: -0.756 local terms energy: -326.452729 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -104.399 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: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1134.649325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.649325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.713335 (E_RNA) where: Base-Base interactions energy: -815.117 where: short stacking energy: -331.894 Base-Backbone interact. energy: -0.154 local terms energy: -323.443002 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -101.445 Dist. restrs. and SS energy: 4.064 (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: 417 Temperature: 1.300000 Total energy: -1090.090106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.090106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.057418 (E_RNA) where: Base-Base interactions energy: -776.414 where: short stacking energy: -313.673 Base-Backbone interact. energy: -0.783 local terms energy: -314.861066 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -69.022 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -85.219 Dist. restrs. and SS energy: 1.967 (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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1005.025550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.025550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.257732 (E_RNA) where: Base-Base interactions energy: -728.999 where: short stacking energy: -294.028 Base-Backbone interact. energy: 1.214 local terms energy: -281.472918 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -81.374 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1336.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.808377 (E_RNA) where: Base-Base interactions energy: -951.543 where: short stacking energy: -408.612 Base-Backbone interact. energy: -3.486 local terms energy: -383.779713 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -77.845 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -119.996 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1307.490029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.490029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.589004 (E_RNA) where: Base-Base interactions energy: -947.730 where: short stacking energy: -377.232 Base-Backbone interact. energy: 0.998 local terms energy: -362.856981 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -108.206 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1285.914573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.914573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.204315 (E_RNA) where: Base-Base interactions energy: -919.567 where: short stacking energy: -370.095 Base-Backbone interact. energy: 0.158 local terms energy: -368.794775 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -65.706 flat angles C4'-P-C4' energy: -77.125 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -108.600 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1248.412958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.412958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.310801 (E_RNA) where: Base-Base interactions energy: -884.634 where: short stacking energy: -361.844 Base-Backbone interact. energy: -0.637 local terms energy: -365.165845 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -72.825 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -111.228 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1203.837493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.837493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.797776 (E_RNA) where: Base-Base interactions energy: -871.382 where: short stacking energy: -340.201 Base-Backbone interact. energy: -0.303 local terms energy: -334.113028 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -98.418 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1195.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.852933 (E_RNA) where: Base-Base interactions energy: -866.307 where: short stacking energy: -354.891 Base-Backbone interact. energy: -0.774 local terms energy: -330.772092 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -104.379 Dist. restrs. and SS energy: 2.663 (S_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: 418 Temperature: 1.200000 Total energy: -1177.028908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.028908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.282738 (E_RNA) where: Base-Base interactions energy: -833.236 where: short stacking energy: -340.318 Base-Backbone interact. energy: -0.768 local terms energy: -345.278347 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -108.618 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1106.851728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.851728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.567113 (E_RNA) where: Base-Base interactions energy: -801.956 where: short stacking energy: -333.631 Base-Backbone interact. energy: -0.556 local terms energy: -310.055140 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -105.253 Dist. restrs. and SS energy: 5.715 (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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1102.882017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.882017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.196444 (E_RNA) where: Base-Base interactions energy: -802.907 where: short stacking energy: -322.625 Base-Backbone interact. energy: -0.310 local terms energy: -305.768310 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -98.534 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1018.264662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.264662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.649041 (E_RNA) where: Base-Base interactions energy: -739.634 where: short stacking energy: -300.886 Base-Backbone interact. energy: 7.948 local terms energy: -288.962899 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -82.913 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1337.039247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.531095 (E_RNA) where: Base-Base interactions energy: -942.180 where: short stacking energy: -387.175 Base-Backbone interact. energy: 1.433 local terms energy: -398.784124 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -58.026 tors. eta vs tors. theta energy: -122.145 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1305.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.022882 (E_RNA) where: Base-Base interactions energy: -921.889 where: short stacking energy: -367.126 Base-Backbone interact. energy: 3.457 local terms energy: -389.590894 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -60.782 tors. eta vs tors. theta energy: -114.328 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1270.436045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.436045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.661956 (E_RNA) where: Base-Base interactions energy: -904.463 where: short stacking energy: -367.105 Base-Backbone interact. energy: -0.387 local terms energy: -367.811115 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -75.279 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -111.438 Dist. restrs. and SS energy: 2.226 (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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1235.147867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.587828 (E_RNA) where: Base-Base interactions energy: -878.447 where: short stacking energy: -374.104 Base-Backbone interact. energy: -0.495 local terms energy: -358.646079 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -112.518 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1209.915067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.915067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.703509 (E_RNA) where: Base-Base interactions energy: -873.658 where: short stacking energy: -367.166 Base-Backbone interact. energy: -0.418 local terms energy: -337.627767 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -68.697 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -111.883 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1166.162565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.162565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.375190 (E_RNA) where: Base-Base interactions energy: -819.043 where: short stacking energy: -344.429 Base-Backbone interact. energy: -0.356 local terms energy: -348.976300 where: bonds (distance) C4'-P energy: -63.728 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -107.685 Dist. restrs. and SS energy: 2.213 (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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1148.179592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.179592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.147043 (E_RNA) where: Base-Base interactions energy: -826.553 where: short stacking energy: -330.689 Base-Backbone interact. energy: -1.751 local terms energy: -321.842111 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -71.960 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -111.616 Dist. restrs. and SS energy: 1.967 (S_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: 419 Temperature: 1.250000 Total energy: -1121.083564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.083564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.948068 (E_RNA) where: Base-Base interactions energy: -813.095 where: short stacking energy: -314.342 Base-Backbone interact. energy: -0.645 local terms energy: -309.208186 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -95.407 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1099.696735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.696735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.607020 (E_RNA) where: Base-Base interactions energy: -788.764 where: short stacking energy: -318.997 Base-Backbone interact. energy: 1.425 local terms energy: -317.267447 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -100.842 Dist. restrs. and SS energy: 4.910 (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: 419 Temperature: 1.350000 Total energy: -1015.243023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.243023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.359271 (E_RNA) where: Base-Base interactions energy: -735.754 where: short stacking energy: -282.395 Base-Backbone interact. energy: 3.529 local terms energy: -287.914481 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1336.322946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.322946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.805832 (E_RNA) where: Base-Base interactions energy: -932.344 where: short stacking energy: -380.159 Base-Backbone interact. energy: -0.690 local terms energy: -404.772006 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -122.698 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1339.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.228915 (E_RNA) where: Base-Base interactions energy: -957.769 where: short stacking energy: -388.570 Base-Backbone interact. energy: -0.803 local terms energy: -382.657522 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -83.509 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -111.910 Dist. restrs. and SS energy: 2.028 (S_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: 420 Temperature: 1.000000 Total energy: -1254.404811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.213973 (E_RNA) where: Base-Base interactions energy: -888.231 where: short stacking energy: -370.335 Base-Backbone interact. energy: -1.989 local terms energy: -365.994149 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -115.984 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1262.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.412408 (E_RNA) where: Base-Base interactions energy: -919.487 where: short stacking energy: -360.432 Base-Backbone interact. energy: -0.388 local terms energy: -344.536568 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 1.736 (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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1213.380452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.380452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.760197 (E_RNA) where: Base-Base interactions energy: -857.552 where: short stacking energy: -345.569 Base-Backbone interact. energy: -0.614 local terms energy: -357.593580 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -104.956 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1176.227148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.227148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.216760 (E_RNA) where: Base-Base interactions energy: -859.310 where: short stacking energy: -347.087 Base-Backbone interact. energy: -0.934 local terms energy: -319.972539 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -104.705 Dist. restrs. and SS energy: 3.990 (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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1175.556579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.556579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.670873 (E_RNA) where: Base-Base interactions energy: -835.946 where: short stacking energy: -336.636 Base-Backbone interact. energy: 1.593 local terms energy: -344.317832 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -104.687 Dist. restrs. and SS energy: 3.114 (S_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: 420 Temperature: 1.250000 Total energy: -1124.189749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.246365 (E_RNA) where: Base-Base interactions energy: -804.338 where: short stacking energy: -319.989 Base-Backbone interact. energy: -0.434 local terms energy: -322.307835 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -70.828 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1123.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.763024 (E_RNA) where: Base-Base interactions energy: -798.887 where: short stacking energy: -308.795 Base-Backbone interact. energy: 0.492 local terms energy: -328.389581 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -74.372 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -99.975 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1019.822237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.854183 (E_RNA) where: Base-Base interactions energy: -743.192 where: short stacking energy: -292.753 Base-Backbone interact. energy: 0.774 local terms energy: -281.774006 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1339.021845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.021845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.904660 (E_RNA) where: Base-Base interactions energy: -942.359 where: short stacking energy: -385.879 Base-Backbone interact. energy: -0.548 local terms energy: -397.998190 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -121.155 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1319.768401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.955568 (E_RNA) where: Base-Base interactions energy: -937.992 where: short stacking energy: -376.639 Base-Backbone interact. energy: 0.095 local terms energy: -384.058307 where: bonds (distance) C4'-P energy: -66.406 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -56.690 tors. eta vs tors. theta energy: -116.856 Dist. restrs. and SS energy: 2.187 (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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1274.700688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.700688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.588562 (E_RNA) where: Base-Base interactions energy: -904.055 where: short stacking energy: -363.400 Base-Backbone interact. energy: -0.711 local terms energy: -371.822081 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -53.790 tors. eta vs tors. theta energy: -109.713 Dist. restrs. and SS energy: 1.888 (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: 421 Temperature: 1.050000 Total energy: -1267.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.428620 (E_RNA) where: Base-Base interactions energy: -906.628 where: short stacking energy: -372.322 Base-Backbone interact. energy: 0.812 local terms energy: -363.613434 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -55.379 tors. eta vs tors. theta energy: -102.184 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1201.210400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.210400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.011820 (E_RNA) where: Base-Base interactions energy: -870.548 where: short stacking energy: -361.860 Base-Backbone interact. energy: -0.877 local terms energy: -332.586465 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -110.801 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: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1187.532731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.532731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.135546 (E_RNA) where: Base-Base interactions energy: -845.322 where: short stacking energy: -342.387 Base-Backbone interact. energy: -0.252 local terms energy: -345.560795 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -110.135 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1142.859812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.859812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.164694 (E_RNA) where: Base-Base interactions energy: -818.162 where: short stacking energy: -333.266 Base-Backbone interact. energy: -0.691 local terms energy: -326.311764 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -96.949 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1122.028603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.028603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.397649 (E_RNA) where: Base-Base interactions energy: -791.154 where: short stacking energy: -313.388 Base-Backbone interact. energy: -0.615 local terms energy: -333.783356 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -89.752 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1124.198663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.198663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.997313 (E_RNA) where: Base-Base interactions energy: -809.030 where: short stacking energy: -329.967 Base-Backbone interact. energy: -0.735 local terms energy: -315.232229 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -98.276 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1026.420222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.420222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.924901 (E_RNA) where: Base-Base interactions energy: -737.948 where: short stacking energy: -292.262 Base-Backbone interact. energy: -1.061 local terms energy: -289.915996 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -81.470 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1341.418120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.418120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.079854 (E_RNA) where: Base-Base interactions energy: -958.497 where: short stacking energy: -395.600 Base-Backbone interact. energy: 0.979 local terms energy: -385.561809 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -120.306 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1327.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.085219 (E_RNA) where: Base-Base interactions energy: -942.871 where: short stacking energy: -386.851 Base-Backbone interact. energy: -0.300 local terms energy: -385.914469 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -85.259 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -116.299 Dist. restrs. and SS energy: 1.520 (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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1292.671294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.671294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.916722 (E_RNA) where: Base-Base interactions energy: -939.706 where: short stacking energy: -371.641 Base-Backbone interact. energy: 0.657 local terms energy: -356.867635 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -104.731 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1261.863840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.863840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.661525 (E_RNA) where: Base-Base interactions energy: -911.895 where: short stacking energy: -373.626 Base-Backbone interact. energy: -0.540 local terms energy: -352.226378 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 2.798 (S_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: 422 Temperature: 1.100000 Total energy: -1207.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.137443 (E_RNA) where: Base-Base interactions energy: -858.685 where: short stacking energy: -353.190 Base-Backbone interact. energy: -0.988 local terms energy: -349.463619 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1195.694814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.694814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.580669 (E_RNA) where: Base-Base interactions energy: -836.873 where: short stacking energy: -342.251 Base-Backbone interact. energy: -0.562 local terms energy: -359.146410 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -107.175 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1144.417196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.417196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.838435 (E_RNA) where: Base-Base interactions energy: -811.923 where: short stacking energy: -324.326 Base-Backbone interact. energy: -1.188 local terms energy: -333.832437 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -68.851 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1155.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.291196 (E_RNA) where: Base-Base interactions energy: -837.408 where: short stacking energy: -341.016 Base-Backbone interact. energy: -0.684 local terms energy: -319.199708 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -96.693 Dist. restrs. and SS energy: 2.087 (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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1090.872398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.872398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.413563 (E_RNA) where: Base-Base interactions energy: -793.232 where: short stacking energy: -322.525 Base-Backbone interact. energy: -0.575 local terms energy: -299.605701 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -72.549 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -93.550 Dist. restrs. and SS energy: 2.541 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1018.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.025097 (E_RNA) where: Base-Base interactions energy: -750.184 where: short stacking energy: -302.178 Base-Backbone interact. energy: 10.335 local terms energy: -282.175412 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -83.849 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1358.538129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.538129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.276156 (E_RNA) where: Base-Base interactions energy: -968.509 where: short stacking energy: -404.086 Base-Backbone interact. energy: -0.328 local terms energy: -391.438877 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -61.073 tors. eta vs tors. theta energy: -120.796 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1305.053899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.053899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.316342 (E_RNA) where: Base-Base interactions energy: -933.906 where: short stacking energy: -392.093 Base-Backbone interact. energy: -0.573 local terms energy: -371.836792 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -116.632 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1296.342857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.342857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.943297 (E_RNA) where: Base-Base interactions energy: -931.730 where: short stacking energy: -371.725 Base-Backbone interact. energy: -0.598 local terms energy: -365.709059 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -84.858 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -106.354 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1267.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.832301 (E_RNA) where: Base-Base interactions energy: -890.035 where: short stacking energy: -372.077 Base-Backbone interact. energy: -1.519 local terms energy: -377.278546 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -79.533 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -115.352 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1179.410773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.410773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.233933 (E_RNA) where: Base-Base interactions energy: -862.927 where: short stacking energy: -348.480 Base-Backbone interact. energy: -0.877 local terms energy: -317.430088 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -104.095 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1162.251901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.251901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.860921 (E_RNA) where: Base-Base interactions energy: -831.626 where: short stacking energy: -332.661 Base-Backbone interact. energy: -1.671 local terms energy: -332.291553 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -101.180 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1155.821805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.821805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.955336 (E_RNA) where: Base-Base interactions energy: -809.067 where: short stacking energy: -329.469 Base-Backbone interact. energy: -0.613 local terms energy: -349.275617 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -101.823 Dist. restrs. and SS energy: 3.134 (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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1139.975666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.975666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.140976 (E_RNA) where: Base-Base interactions energy: -819.436 where: short stacking energy: -338.589 Base-Backbone interact. energy: -1.209 local terms energy: -323.496436 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -99.438 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1136.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.131455 (E_RNA) where: Base-Base interactions energy: -823.018 where: short stacking energy: -319.892 Base-Backbone interact. energy: -0.810 local terms energy: -315.303508 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -96.994 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -996.849305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.849305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.930586 (E_RNA) where: Base-Base interactions energy: -729.208 where: short stacking energy: -292.054 Base-Backbone interact. energy: -2.501 local terms energy: -269.394576 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1362.882143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.882143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.835880 (E_RNA) where: Base-Base interactions energy: -977.081 where: short stacking energy: -405.915 Base-Backbone interact. energy: -0.292 local terms energy: -387.462361 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -117.448 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1298.802494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.802494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.643592 (E_RNA) where: Base-Base interactions energy: -919.689 where: short stacking energy: -379.307 Base-Backbone interact. energy: -0.811 local terms energy: -380.143291 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -65.997 flat angles C4'-P-C4' energy: -81.801 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: 1.841 (S_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: 424 Temperature: 1.000000 Total energy: -1285.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.170246 (E_RNA) where: Base-Base interactions energy: -924.149 where: short stacking energy: -374.878 Base-Backbone interact. energy: -1.295 local terms energy: -362.727016 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -79.042 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -117.037 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1295.093129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.093129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.932497 (E_RNA) where: Base-Base interactions energy: -924.656 where: short stacking energy: -368.899 Base-Backbone interact. energy: -2.219 local terms energy: -370.587893 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -83.669 flat angles P-C4'-P energy: -55.708 tors. eta vs tors. theta energy: -110.153 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1207.661416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.661416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.846806 (E_RNA) where: Base-Base interactions energy: -868.491 where: short stacking energy: -352.339 Base-Backbone interact. energy: -0.289 local terms energy: -341.066771 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -98.975 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1162.333877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.333877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.850307 (E_RNA) where: Base-Base interactions energy: -823.940 where: short stacking energy: -330.953 Base-Backbone interact. energy: -0.208 local terms energy: -340.815107 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -99.406 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1156.375582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.375582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.732040 (E_RNA) where: Base-Base interactions energy: -821.041 where: short stacking energy: -331.382 Base-Backbone interact. energy: 0.462 local terms energy: -339.152531 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -100.218 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1116.112256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.112256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.203366 (E_RNA) where: Base-Base interactions energy: -801.405 where: short stacking energy: -316.440 Base-Backbone interact. energy: 2.146 local terms energy: -319.945014 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -95.680 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1130.741406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.741406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.668949 (E_RNA) where: Base-Base interactions energy: -829.989 where: short stacking energy: -338.957 Base-Backbone interact. energy: -0.864 local terms energy: -303.816830 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -97.303 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1004.765278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.765278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.920598 (E_RNA) where: Base-Base interactions energy: -720.826 where: short stacking energy: -286.531 Base-Backbone interact. energy: -0.975 local terms energy: -285.119934 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -74.106 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1339.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.500949 (E_RNA) where: Base-Base interactions energy: -951.644 where: short stacking energy: -387.540 Base-Backbone interact. energy: -0.849 local terms energy: -389.007745 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -79.686 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -117.537 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1298.903497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.903497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.689491 (E_RNA) where: Base-Base interactions energy: -922.692 where: short stacking energy: -373.401 Base-Backbone interact. energy: 1.671 local terms energy: -380.668158 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -112.652 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1277.647781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.647781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.204828 (E_RNA) where: Base-Base interactions energy: -911.098 where: short stacking energy: -367.788 Base-Backbone interact. energy: -0.964 local terms energy: -367.142721 where: bonds (distance) C4'-P energy: -68.067 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -115.997 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1252.961923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.961923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.583132 (E_RNA) where: Base-Base interactions energy: -906.789 where: short stacking energy: -358.688 Base-Backbone interact. energy: -1.440 local terms energy: -347.109795 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -104.997 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1222.731965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.731965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.474255 (E_RNA) where: Base-Base interactions energy: -884.631 where: short stacking energy: -366.326 Base-Backbone interact. energy: -1.239 local terms energy: -339.604600 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -100.645 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1193.417515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.417515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.919046 (E_RNA) where: Base-Base interactions energy: -847.918 where: short stacking energy: -346.389 Base-Backbone interact. energy: -0.324 local terms energy: -347.677289 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -103.685 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1175.996066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.996066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.063680 (E_RNA) where: Base-Base interactions energy: -855.127 where: short stacking energy: -347.743 Base-Backbone interact. energy: -0.187 local terms energy: -322.749455 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -96.958 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1146.519208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.519208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.040797 (E_RNA) where: Base-Base interactions energy: -829.486 where: short stacking energy: -332.981 Base-Backbone interact. energy: -0.520 local terms energy: -318.034714 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -71.593 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -98.545 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1122.657305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.657305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.024869 (E_RNA) where: Base-Base interactions energy: -818.145 where: short stacking energy: -335.961 Base-Backbone interact. energy: -1.566 local terms energy: -306.313863 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -98.873 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -988.498354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.498354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.919545 (E_RNA) where: Base-Base interactions energy: -731.136 where: short stacking energy: -302.739 Base-Backbone interact. energy: 2.175 local terms energy: -262.958259 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1337.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.035748 (E_RNA) where: Base-Base interactions energy: -950.137 where: short stacking energy: -395.605 Base-Backbone interact. energy: -0.557 local terms energy: -388.342001 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -63.232 tors. eta vs tors. theta energy: -116.809 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1307.440937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.440937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.793493 (E_RNA) where: Base-Base interactions energy: -925.552 where: short stacking energy: -378.937 Base-Backbone interact. energy: -1.135 local terms energy: -382.105816 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -118.194 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1290.210589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.210589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.423160 (E_RNA) where: Base-Base interactions energy: -902.990 where: short stacking energy: -361.735 Base-Backbone interact. energy: -1.979 local terms energy: -386.454269 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -78.510 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -117.459 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1269.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.929857 (E_RNA) where: Base-Base interactions energy: -921.703 where: short stacking energy: -372.752 Base-Backbone interact. energy: -0.348 local terms energy: -348.878457 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -73.335 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -105.281 Dist. restrs. and SS energy: 1.729 (S_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: 426 Temperature: 1.100000 Total energy: -1220.425447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.425447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.239090 (E_RNA) where: Base-Base interactions energy: -872.497 where: short stacking energy: -358.887 Base-Backbone interact. energy: -1.091 local terms energy: -348.650562 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -108.715 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1181.672245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.672245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.221063 (E_RNA) where: Base-Base interactions energy: -824.682 where: short stacking energy: -337.122 Base-Backbone interact. energy: 1.248 local terms energy: -360.787353 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -72.983 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -100.019 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1180.608695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.608695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.232476 (E_RNA) where: Base-Base interactions energy: -848.940 where: short stacking energy: -353.156 Base-Backbone interact. energy: -0.156 local terms energy: -333.136249 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -105.447 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1134.303502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.303502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.230676 (E_RNA) where: Base-Base interactions energy: -813.353 where: short stacking energy: -327.251 Base-Backbone interact. energy: -0.441 local terms energy: -322.436847 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -94.814 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1130.621871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.621871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.291595 (E_RNA) where: Base-Base interactions energy: -814.380 where: short stacking energy: -318.705 Base-Backbone interact. energy: -2.687 local terms energy: -316.223660 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -101.218 Dist. restrs. and SS energy: 2.670 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1019.408370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.408370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.777391 (E_RNA) where: Base-Base interactions energy: -739.517 where: short stacking energy: -290.124 Base-Backbone interact. energy: 1.596 local terms energy: -284.856896 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -87.629 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1361.946906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.946906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.135645 (E_RNA) where: Base-Base interactions energy: -980.659 where: short stacking energy: -410.810 Base-Backbone interact. energy: 1.125 local terms energy: -383.602523 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -65.287 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -113.876 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1316.176000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.176000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.194709 (E_RNA) where: Base-Base interactions energy: -931.321 where: short stacking energy: -385.119 Base-Backbone interact. energy: -1.321 local terms energy: -386.420645 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -77.402 flat angles P-C4'-P energy: -57.505 tors. eta vs tors. theta energy: -119.002 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1275.738331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.738331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.602506 (E_RNA) where: Base-Base interactions energy: -916.002 where: short stacking energy: -373.175 Base-Backbone interact. energy: -1.374 local terms energy: -359.226226 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -114.897 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1247.399355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.399355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.736935 (E_RNA) where: Base-Base interactions energy: -904.050 where: short stacking energy: -371.208 Base-Backbone interact. energy: -0.329 local terms energy: -345.357449 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -78.299 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -102.651 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1210.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.728290 (E_RNA) where: Base-Base interactions energy: -862.778 where: short stacking energy: -354.565 Base-Backbone interact. energy: 0.777 local terms energy: -351.679178 where: bonds (distance) C4'-P energy: -69.853 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -103.129 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1189.863678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.863678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.317121 (E_RNA) where: Base-Base interactions energy: -845.111 where: short stacking energy: -335.769 Base-Backbone interact. energy: -0.518 local terms energy: -346.687267 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -110.173 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1138.772769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.772769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.258722 (E_RNA) where: Base-Base interactions energy: -807.216 where: short stacking energy: -335.615 Base-Backbone interact. energy: -1.273 local terms energy: -331.769596 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -99.317 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1113.953675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.953675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.056360 (E_RNA) where: Base-Base interactions energy: -807.359 where: short stacking energy: -321.877 Base-Backbone interact. energy: -2.748 local terms energy: -306.949232 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: 3.103 (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: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1096.572661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.572661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.653226 (E_RNA) where: Base-Base interactions energy: -800.908 where: short stacking energy: -334.675 Base-Backbone interact. energy: -0.690 local terms energy: -298.055087 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -96.095 Dist. restrs. and SS energy: 3.081 (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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1019.937878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.937878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.751007 (E_RNA) where: Base-Base interactions energy: -740.520 where: short stacking energy: -289.359 Base-Backbone interact. energy: -2.404 local terms energy: -280.826783 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1360.672649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.672649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.862029 (E_RNA) where: Base-Base interactions energy: -969.302 where: short stacking energy: -398.957 Base-Backbone interact. energy: -0.533 local terms energy: -393.027512 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -83.954 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -113.473 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1312.018840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.018840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.618008 (E_RNA) where: Base-Base interactions energy: -949.250 where: short stacking energy: -378.448 Base-Backbone interact. energy: -1.878 local terms energy: -363.489547 where: bonds (distance) C4'-P energy: -68.757 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -109.937 Dist. restrs. and SS energy: 2.599 (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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1288.778888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.778888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.993908 (E_RNA) where: Base-Base interactions energy: -910.993 where: short stacking energy: -367.560 Base-Backbone interact. energy: 0.058 local terms energy: -380.058972 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -113.326 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1273.124729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.124729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.131460 (E_RNA) where: Base-Base interactions energy: -902.402 where: short stacking energy: -356.473 Base-Backbone interact. energy: -0.876 local terms energy: -371.853846 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -57.509 tors. eta vs tors. theta energy: -112.256 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1223.458952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.458952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.067913 (E_RNA) where: Base-Base interactions energy: -868.622 where: short stacking energy: -361.817 Base-Backbone interact. energy: -0.441 local terms energy: -357.004467 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -116.525 Dist. restrs. and SS energy: 2.609 (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: 428 Temperature: 1.150000 Total energy: -1195.041166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.041166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.954139 (E_RNA) where: Base-Base interactions energy: -857.905 where: short stacking energy: -354.820 Base-Backbone interact. energy: -0.928 local terms energy: -339.121383 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -112.725 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1177.661120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.661120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.727602 (E_RNA) where: Base-Base interactions energy: -848.018 where: short stacking energy: -358.580 Base-Backbone interact. energy: -0.483 local terms energy: -331.226175 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -100.910 Dist. restrs. and SS energy: 2.066 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1104.163711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.163711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.861903 (E_RNA) where: Base-Base interactions energy: -789.714 where: short stacking energy: -321.213 Base-Backbone interact. energy: -0.211 local terms energy: -315.936835 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1091.264139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.264139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.437916 (E_RNA) where: Base-Base interactions energy: -783.571 where: short stacking energy: -311.595 Base-Backbone interact. energy: -0.690 local terms energy: -309.176658 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -92.218 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1024.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.964639 (E_RNA) where: Base-Base interactions energy: -779.482 where: short stacking energy: -295.775 Base-Backbone interact. energy: -1.185 local terms energy: -246.297823 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 2.526 (S_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: 429 Temperature: 0.900000 Total energy: -1359.524141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.524141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.018316 (E_RNA) where: Base-Base interactions energy: -971.601 where: short stacking energy: -384.972 Base-Backbone interact. energy: -0.785 local terms energy: -388.632995 where: bonds (distance) C4'-P energy: -70.470 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -116.398 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1319.215611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.215611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.260324 (E_RNA) where: Base-Base interactions energy: -935.238 where: short stacking energy: -385.143 Base-Backbone interact. energy: -1.160 local terms energy: -385.862444 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -61.905 tors. eta vs tors. theta energy: -113.240 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1282.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.211484 (E_RNA) where: Base-Base interactions energy: -907.099 where: short stacking energy: -371.006 Base-Backbone interact. energy: -1.371 local terms energy: -375.741001 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -117.586 Dist. restrs. and SS energy: 2.187 (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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1265.076887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.076887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.177724 (E_RNA) where: Base-Base interactions energy: -891.387 where: short stacking energy: -372.289 Base-Backbone interact. energy: -0.734 local terms energy: -375.056836 where: bonds (distance) C4'-P energy: -70.981 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -113.417 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1240.209715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.209715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.101132 (E_RNA) where: Base-Base interactions energy: -892.706 where: short stacking energy: -370.166 Base-Backbone interact. energy: -0.570 local terms energy: -348.824744 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -110.274 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1176.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.344863 (E_RNA) where: Base-Base interactions energy: -838.047 where: short stacking energy: -331.321 Base-Backbone interact. energy: 0.103 local terms energy: -340.400876 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -74.368 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1205.686740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.686740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.775761 (E_RNA) where: Base-Base interactions energy: -842.242 where: short stacking energy: -345.792 Base-Backbone interact. energy: -0.563 local terms energy: -365.253995 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -71.497 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -57.700 tors. eta vs tors. theta energy: -106.139 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1119.214950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.214950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.059667 (E_RNA) where: Base-Base interactions energy: -819.074 where: short stacking energy: -322.222 Base-Backbone interact. energy: -0.493 local terms energy: -302.493206 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -101.066 Dist. restrs. and SS energy: 2.845 (S_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: 429 Temperature: 1.300000 Total energy: -1075.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.317353 (E_RNA) where: Base-Base interactions energy: -781.797 where: short stacking energy: -322.894 Base-Backbone interact. energy: 1.286 local terms energy: -297.806769 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -89.408 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1018.458124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.458124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.351039 (E_RNA) where: Base-Base interactions energy: -731.598 where: short stacking energy: -287.839 Base-Backbone interact. energy: -2.153 local terms energy: -288.599881 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: 3.893 (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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1366.548177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.548177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.071422 (E_RNA) where: Base-Base interactions energy: -974.637 where: short stacking energy: -396.323 Base-Backbone interact. energy: -1.808 local terms energy: -392.627189 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -85.275 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -114.587 Dist. restrs. and SS energy: 2.523 (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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1332.425999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.425999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.143246 (E_RNA) where: Base-Base interactions energy: -931.811 where: short stacking energy: -392.048 Base-Backbone interact. energy: -0.489 local terms energy: -402.008535 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -86.578 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -119.250 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1293.864046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.864046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.601324 (E_RNA) where: Base-Base interactions energy: -930.550 where: short stacking energy: -371.598 Base-Backbone interact. energy: 0.811 local terms energy: -366.121841 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -109.200 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1253.446642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.446642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.353270 (E_RNA) where: Base-Base interactions energy: -887.676 where: short stacking energy: -374.524 Base-Backbone interact. energy: -0.239 local terms energy: -367.438883 where: bonds (distance) C4'-P energy: -65.714 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -117.011 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1210.201688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.201688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.595608 (E_RNA) where: Base-Base interactions energy: -851.270 where: short stacking energy: -359.048 Base-Backbone interact. energy: -0.915 local terms energy: -360.410986 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -55.026 tors. eta vs tors. theta energy: -109.732 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1190.503548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.503548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.750613 (E_RNA) where: Base-Base interactions energy: -860.116 where: short stacking energy: -356.228 Base-Backbone interact. energy: -0.172 local terms energy: -332.462376 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -104.825 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1189.792683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.792683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.430538 (E_RNA) where: Base-Base interactions energy: -854.061 where: short stacking energy: -358.885 Base-Backbone interact. energy: 0.451 local terms energy: -338.820231 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -72.942 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -107.039 Dist. restrs. and SS energy: 2.638 (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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1103.046283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.046283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.242859 (E_RNA) where: Base-Base interactions energy: -783.995 where: short stacking energy: -323.242 Base-Backbone interact. energy: -0.586 local terms energy: -323.662268 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -95.989 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1085.622358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.622358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.520533 (E_RNA) where: Base-Base interactions energy: -782.430 where: short stacking energy: -308.729 Base-Backbone interact. energy: -0.028 local terms energy: -305.062565 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -93.198 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1014.456949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.456949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.995771 (E_RNA) where: Base-Base interactions energy: -732.973 where: short stacking energy: -283.633 Base-Backbone interact. energy: -0.821 local terms energy: -287.964694 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1349.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.078909 (E_RNA) where: Base-Base interactions energy: -958.752 where: short stacking energy: -391.266 Base-Backbone interact. energy: -0.548 local terms energy: -391.779088 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -78.162 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -117.465 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1331.487283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.487283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.380639 (E_RNA) where: Base-Base interactions energy: -954.654 where: short stacking energy: -405.985 Base-Backbone interact. energy: -0.711 local terms energy: -378.015863 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -66.659 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -125.015 Dist. restrs. and SS energy: 1.893 (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: 431 Temperature: 1.000000 Total energy: -1285.681560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.681560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.641106 (E_RNA) where: Base-Base interactions energy: -925.678 where: short stacking energy: -373.880 Base-Backbone interact. energy: -0.723 local terms energy: -361.239758 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -112.969 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1273.884700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.884700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.322905 (E_RNA) where: Base-Base interactions energy: -909.259 where: short stacking energy: -378.553 Base-Backbone interact. energy: 2.270 local terms energy: -368.334562 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -113.988 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1220.428907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.428907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.119424 (E_RNA) where: Base-Base interactions energy: -856.958 where: short stacking energy: -371.751 Base-Backbone interact. energy: -1.387 local terms energy: -364.775185 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -78.370 flat angles P-C4'-P energy: -58.008 tors. eta vs tors. theta energy: -115.077 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1189.344357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.344357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.566239 (E_RNA) where: Base-Base interactions energy: -845.697 where: short stacking energy: -352.841 Base-Backbone interact. energy: 0.475 local terms energy: -346.343450 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -105.158 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1165.168812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.168812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.953518 (E_RNA) where: Base-Base interactions energy: -823.374 where: short stacking energy: -326.533 Base-Backbone interact. energy: -0.272 local terms energy: -345.307098 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -97.541 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1121.882888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.882888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.334921 (E_RNA) where: Base-Base interactions energy: -797.629 where: short stacking energy: -315.665 Base-Backbone interact. energy: -1.227 local terms energy: -325.672017 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -89.421 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1106.318046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.318046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.720332 (E_RNA) where: Base-Base interactions energy: -793.597 where: short stacking energy: -325.247 Base-Backbone interact. energy: -1.138 local terms energy: -312.984914 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -94.677 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1024.624967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.624967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.132672 (E_RNA) where: Base-Base interactions energy: -744.178 where: short stacking energy: -292.429 Base-Backbone interact. energy: 2.138 local terms energy: -288.505422 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1356.714629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.714629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.971407 (E_RNA) where: Base-Base interactions energy: -970.674 where: short stacking energy: -385.976 Base-Backbone interact. energy: -0.740 local terms energy: -387.557754 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -73.691 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -111.176 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1301.202718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.202718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.017092 (E_RNA) where: Base-Base interactions energy: -923.237 where: short stacking energy: -354.237 Base-Backbone interact. energy: 1.964 local terms energy: -381.743926 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -80.962 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -109.116 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1285.261694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.261694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.340263 (E_RNA) where: Base-Base interactions energy: -908.139 where: short stacking energy: -382.739 Base-Backbone interact. energy: 0.617 local terms energy: -379.818478 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -119.222 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1253.375122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.375122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.162991 (E_RNA) where: Base-Base interactions energy: -897.386 where: short stacking energy: -373.925 Base-Backbone interact. energy: -0.514 local terms energy: -357.263264 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -111.459 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1208.218959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.218959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.617235 (E_RNA) where: Base-Base interactions energy: -865.636 where: short stacking energy: -350.387 Base-Backbone interact. energy: -0.864 local terms energy: -343.117494 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -71.955 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -104.881 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1198.970631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.970631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.662586 (E_RNA) where: Base-Base interactions energy: -875.274 where: short stacking energy: -356.877 Base-Backbone interact. energy: -0.722 local terms energy: -325.666421 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -103.774 Dist. restrs. and SS energy: 2.692 (S_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: 432 Temperature: 1.200000 Total energy: -1148.053740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.053740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.964200 (E_RNA) where: Base-Base interactions energy: -825.195 where: short stacking energy: -329.776 Base-Backbone interact. energy: -0.708 local terms energy: -323.061235 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -99.995 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1103.315900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.315900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.472893 (E_RNA) where: Base-Base interactions energy: -787.928 where: short stacking energy: -308.802 Base-Backbone interact. energy: -0.395 local terms energy: -318.150678 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -92.070 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1119.626291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.626291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.931682 (E_RNA) where: Base-Base interactions energy: -790.574 where: short stacking energy: -331.685 Base-Backbone interact. energy: -1.132 local terms energy: -331.226393 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -46.186 tors. eta vs tors. theta energy: -91.827 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1041.507441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.507441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.627062 (E_RNA) where: Base-Base interactions energy: -769.245 where: short stacking energy: -302.464 Base-Backbone interact. energy: 0.613 local terms energy: -276.994863 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -85.889 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1350.264439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.264439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.850739 (E_RNA) where: Base-Base interactions energy: -966.331 where: short stacking energy: -378.490 Base-Backbone interact. energy: 0.049 local terms energy: -385.568194 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -70.114 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -111.180 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1326.689632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.689632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.420972 (E_RNA) where: Base-Base interactions energy: -940.387 where: short stacking energy: -384.644 Base-Backbone interact. energy: -1.112 local terms energy: -386.922267 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -112.017 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1287.490627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.490627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.176045 (E_RNA) where: Base-Base interactions energy: -921.682 where: short stacking energy: -366.446 Base-Backbone interact. energy: -1.597 local terms energy: -366.897251 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -108.631 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1255.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.034974 (E_RNA) where: Base-Base interactions energy: -904.710 where: short stacking energy: -363.884 Base-Backbone interact. energy: 0.987 local terms energy: -354.312536 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -64.595 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -104.072 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1216.958450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.958450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.768807 (E_RNA) where: Base-Base interactions energy: -854.927 where: short stacking energy: -344.744 Base-Backbone interact. energy: -1.498 local terms energy: -362.343361 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -72.427 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -105.110 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1192.605789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.605789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.925803 (E_RNA) where: Base-Base interactions energy: -844.640 where: short stacking energy: -351.999 Base-Backbone interact. energy: 1.657 local terms energy: -350.942530 where: bonds (distance) C4'-P energy: -60.383 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -108.926 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1169.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.186307 (E_RNA) where: Base-Base interactions energy: -838.633 where: short stacking energy: -341.527 Base-Backbone interact. energy: -1.276 local terms energy: -331.277075 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -97.189 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1121.239787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.239787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.437567 (E_RNA) where: Base-Base interactions energy: -811.958 where: short stacking energy: -337.569 Base-Backbone interact. energy: 0.850 local terms energy: -312.330296 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -100.757 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1098.951600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.951600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.744879 (E_RNA) where: Base-Base interactions energy: -785.198 where: short stacking energy: -316.378 Base-Backbone interact. energy: -0.730 local terms energy: -315.884240 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -71.852 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -98.673 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1016.518478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.518478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.840342 (E_RNA) where: Base-Base interactions energy: -711.526 where: short stacking energy: -281.084 Base-Backbone interact. energy: 0.516 local terms energy: -311.479910 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1367.432860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.432860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.443161 (E_RNA) where: Base-Base interactions energy: -976.752 where: short stacking energy: -406.315 Base-Backbone interact. energy: -1.069 local terms energy: -391.622219 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -121.621 Dist. restrs. and SS energy: 2.010 (S_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: 434 Temperature: 0.950000 Total energy: -1296.449230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.449230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.287141 (E_RNA) where: Base-Base interactions energy: -939.035 where: short stacking energy: -395.404 Base-Backbone interact. energy: -0.868 local terms energy: -357.385025 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -68.871 flat angles P-C4'-P energy: -62.261 tors. eta vs tors. theta energy: -115.050 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1308.405502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.405502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.483586 (E_RNA) where: Base-Base interactions energy: -953.188 where: short stacking energy: -391.356 Base-Backbone interact. energy: -0.771 local terms energy: -356.524457 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -119.050 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1284.465175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.465175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.243659 (E_RNA) where: Base-Base interactions energy: -927.220 where: short stacking energy: -361.635 Base-Backbone interact. energy: -1.487 local terms energy: -356.536421 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -106.405 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1205.813531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.813531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.192611 (E_RNA) where: Base-Base interactions energy: -843.442 where: short stacking energy: -348.641 Base-Backbone interact. energy: -0.936 local terms energy: -363.814081 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -108.759 Dist. restrs. and SS energy: 2.379 (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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1183.907578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.907578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.000251 (E_RNA) where: Base-Base interactions energy: -853.860 where: short stacking energy: -341.188 Base-Backbone interact. energy: 0.132 local terms energy: -332.272730 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -106.948 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1141.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.059742 (E_RNA) where: Base-Base interactions energy: -804.367 where: short stacking energy: -327.469 Base-Backbone interact. energy: -1.410 local terms energy: -337.282311 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -101.257 Dist. restrs. and SS energy: 2.053 (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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1169.995901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.995901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.820088 (E_RNA) where: Base-Base interactions energy: -836.082 where: short stacking energy: -339.446 Base-Backbone interact. energy: 1.418 local terms energy: -337.155849 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -107.146 Dist. restrs. and SS energy: 1.824 (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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1101.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.101034 (E_RNA) where: Base-Base interactions energy: -791.898 where: short stacking energy: -314.974 Base-Backbone interact. energy: -3.230 local terms energy: -308.972705 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -96.818 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -972.883130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.883130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.222398 (E_RNA) where: Base-Base interactions energy: -695.431 where: short stacking energy: -272.267 Base-Backbone interact. energy: -0.717 local terms energy: -280.074516 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1363.317808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.317808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.823669 (E_RNA) where: Base-Base interactions energy: -986.399 where: short stacking energy: -397.875 Base-Backbone interact. energy: -1.262 local terms energy: -377.531800 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -60.006 tors. eta vs tors. theta energy: -116.383 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1308.913636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.913636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.466536 (E_RNA) where: Base-Base interactions energy: -935.000 where: short stacking energy: -391.244 Base-Backbone interact. energy: -0.368 local terms energy: -376.098376 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -81.767 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -119.494 Dist. restrs. and SS energy: 2.553 (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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1271.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.911244 (E_RNA) where: Base-Base interactions energy: -911.051 where: short stacking energy: -357.436 Base-Backbone interact. energy: -0.940 local terms energy: -359.920299 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -109.796 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1264.856350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.856350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.837387 (E_RNA) where: Base-Base interactions energy: -911.561 where: short stacking energy: -377.229 Base-Backbone interact. energy: 0.052 local terms energy: -356.328258 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -75.350 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -107.711 Dist. restrs. and SS energy: 2.981 (S_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: 435 Temperature: 1.100000 Total energy: -1221.715989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.715989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.895932 (E_RNA) where: Base-Base interactions energy: -879.387 where: short stacking energy: -366.644 Base-Backbone interact. energy: -0.406 local terms energy: -345.103396 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -115.617 Dist. restrs. and SS energy: 3.180 (S_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: 435 Temperature: 1.150000 Total energy: -1187.508799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.508799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.890953 (E_RNA) where: Base-Base interactions energy: -831.689 where: short stacking energy: -353.744 Base-Backbone interact. energy: -0.605 local terms energy: -356.597219 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 1.382 (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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1153.732049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.732049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.375646 (E_RNA) where: Base-Base interactions energy: -822.449 where: short stacking energy: -334.373 Base-Backbone interact. energy: 0.741 local terms energy: -334.667910 where: bonds (distance) C4'-P energy: -59.051 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -95.686 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1115.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.743462 (E_RNA) where: Base-Base interactions energy: -807.868 where: short stacking energy: -337.822 Base-Backbone interact. energy: -1.025 local terms energy: -307.850024 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -98.980 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1095.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.136144 (E_RNA) where: Base-Base interactions energy: -782.374 where: short stacking energy: -318.741 Base-Backbone interact. energy: 0.355 local terms energy: -320.117068 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -95.742 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1011.001489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.001489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.305290 (E_RNA) where: Base-Base interactions energy: -729.422 where: short stacking energy: -268.805 Base-Backbone interact. energy: -0.257 local terms energy: -285.626290 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: 4.304 (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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1351.894466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.894466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.407329 (E_RNA) where: Base-Base interactions energy: -955.282 where: short stacking energy: -398.425 Base-Backbone interact. energy: -0.792 local terms energy: -397.333269 where: bonds (distance) C4'-P energy: -71.300 bonds (distance) P-C4' energy: -72.997 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -115.645 Dist. restrs. and SS energy: 1.513 (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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1322.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.606050 (E_RNA) where: Base-Base interactions energy: -928.361 where: short stacking energy: -364.730 Base-Backbone interact. energy: 1.003 local terms energy: -396.248024 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -75.381 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -114.806 Dist. restrs. and SS energy: 1.503 (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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1287.901037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.901037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.904890 (E_RNA) where: Base-Base interactions energy: -925.556 where: short stacking energy: -381.911 Base-Backbone interact. energy: 0.518 local terms energy: -364.866393 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -79.281 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -113.601 Dist. restrs. and SS energy: 2.004 (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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1266.583400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.583400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.375739 (E_RNA) where: Base-Base interactions energy: -897.686 where: short stacking energy: -370.954 Base-Backbone interact. energy: -0.165 local terms energy: -370.524432 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -110.654 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1194.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.963668 (E_RNA) where: Base-Base interactions energy: -865.898 where: short stacking energy: -345.157 Base-Backbone interact. energy: 1.442 local terms energy: -334.826012 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -95.542 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1185.815924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.815924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.881616 (E_RNA) where: Base-Base interactions energy: -849.383 where: short stacking energy: -348.535 Base-Backbone interact. energy: -0.701 local terms energy: -338.797494 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -106.658 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1151.310166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.310166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.201224 (E_RNA) where: Base-Base interactions energy: -829.632 where: short stacking energy: -350.832 Base-Backbone interact. energy: -1.531 local terms energy: -322.038266 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -100.775 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1129.427667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.427667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.075707 (E_RNA) where: Base-Base interactions energy: -829.483 where: short stacking energy: -341.619 Base-Backbone interact. energy: -0.956 local terms energy: -300.637253 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -101.290 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1103.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.779356 (E_RNA) where: Base-Base interactions energy: -780.987 where: short stacking energy: -316.232 Base-Backbone interact. energy: -0.280 local terms energy: -323.512493 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -99.707 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1013.730852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.730852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.338708 (E_RNA) where: Base-Base interactions energy: -729.060 where: short stacking energy: -293.750 Base-Backbone interact. energy: -0.949 local terms energy: -291.330511 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1358.911616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.911616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.443115 (E_RNA) where: Base-Base interactions energy: -978.908 where: short stacking energy: -398.109 Base-Backbone interact. energy: -1.338 local terms energy: -381.197814 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -53.447 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1312.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.185764 (E_RNA) where: Base-Base interactions energy: -948.204 where: short stacking energy: -380.905 Base-Backbone interact. energy: -2.250 local terms energy: -363.731078 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -112.347 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1290.832355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.832355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.737575 (E_RNA) where: Base-Base interactions energy: -915.762 where: short stacking energy: -372.254 Base-Backbone interact. energy: -0.598 local terms energy: -376.378131 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -79.825 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -108.864 Dist. restrs. and SS energy: 1.905 (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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1270.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.172387 (E_RNA) where: Base-Base interactions energy: -904.606 where: short stacking energy: -368.152 Base-Backbone interact. energy: -0.859 local terms energy: -366.987077 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -77.468 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -120.133 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1210.294676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.294676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.058348 (E_RNA) where: Base-Base interactions energy: -877.647 where: short stacking energy: -347.157 Base-Backbone interact. energy: -0.838 local terms energy: -333.573505 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -97.849 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1164.724311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.724311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.528515 (E_RNA) where: Base-Base interactions energy: -821.526 where: short stacking energy: -326.093 Base-Backbone interact. energy: -0.879 local terms energy: -344.123963 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -101.048 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1151.783611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.783611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.748265 (E_RNA) where: Base-Base interactions energy: -813.563 where: short stacking energy: -322.736 Base-Backbone interact. energy: 0.007 local terms energy: -341.191837 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -101.387 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1167.816778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.816778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.162565 (E_RNA) where: Base-Base interactions energy: -838.331 where: short stacking energy: -334.201 Base-Backbone interact. energy: -0.249 local terms energy: -330.582569 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -76.198 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -100.198 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1109.052959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.052959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.977242 (E_RNA) where: Base-Base interactions energy: -806.846 where: short stacking energy: -321.722 Base-Backbone interact. energy: -0.916 local terms energy: -303.214639 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -90.964 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1034.022143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.022143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.379784 (E_RNA) where: Base-Base interactions energy: -746.470 where: short stacking energy: -288.164 Base-Backbone interact. energy: -0.618 local terms energy: -291.291437 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -85.122 Dist. restrs. and SS energy: 4.358 (S_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: 438 Temperature: 0.900000 Total energy: -1367.649197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.649197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.589530 (E_RNA) where: Base-Base interactions energy: -970.753 where: short stacking energy: -401.765 Base-Backbone interact. energy: -0.605 local terms energy: -398.230834 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -118.848 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1309.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.386646 (E_RNA) where: Base-Base interactions energy: -927.640 where: short stacking energy: -373.780 Base-Backbone interact. energy: -0.691 local terms energy: -383.056354 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -81.956 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -120.578 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1290.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.190518 (E_RNA) where: Base-Base interactions energy: -918.750 where: short stacking energy: -379.589 Base-Backbone interact. energy: -0.424 local terms energy: -373.016481 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -77.872 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -114.093 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1280.570418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.570418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.153288 (E_RNA) where: Base-Base interactions energy: -930.455 where: short stacking energy: -354.716 Base-Backbone interact. energy: 0.631 local terms energy: -352.329540 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -70.060 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -110.416 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1217.787554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.787554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.145135 (E_RNA) where: Base-Base interactions energy: -871.144 where: short stacking energy: -371.685 Base-Backbone interact. energy: -1.670 local terms energy: -347.331334 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -77.624 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -113.869 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1191.572946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.572946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.094488 (E_RNA) where: Base-Base interactions energy: -840.683 where: short stacking energy: -340.171 Base-Backbone interact. energy: -1.267 local terms energy: -352.144760 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -111.003 Dist. restrs. and SS energy: 2.522 (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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1172.049998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.049998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.014821 (E_RNA) where: Base-Base interactions energy: -838.375 where: short stacking energy: -334.314 Base-Backbone interact. energy: -0.326 local terms energy: -335.313963 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -77.654 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -98.929 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1174.125537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.125537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.974541 (E_RNA) where: Base-Base interactions energy: -855.893 where: short stacking energy: -350.542 Base-Backbone interact. energy: -0.940 local terms energy: -321.141657 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1123.210496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.910402 (E_RNA) where: Base-Base interactions energy: -804.565 where: short stacking energy: -313.110 Base-Backbone interact. energy: -0.476 local terms energy: -319.868817 where: bonds (distance) C4'-P energy: -63.405 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -94.617 Dist. restrs. and SS energy: 1.700 (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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1018.116476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.116476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.054804 (E_RNA) where: Base-Base interactions energy: -740.646 where: short stacking energy: -290.683 Base-Backbone interact. energy: -0.238 local terms energy: -281.170443 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -82.294 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1373.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.371892 (E_RNA) where: Base-Base interactions energy: -985.095 where: short stacking energy: -395.516 Base-Backbone interact. energy: -0.931 local terms energy: -389.345405 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -120.365 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1295.405492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.405492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.323948 (E_RNA) where: Base-Base interactions energy: -929.978 where: short stacking energy: -381.066 Base-Backbone interact. energy: -0.313 local terms energy: -367.174499 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -71.857 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -113.075 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1301.956418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.956418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.962986 (E_RNA) where: Base-Base interactions energy: -928.277 where: short stacking energy: -385.113 Base-Backbone interact. energy: 1.826 local terms energy: -377.511725 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -119.098 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1283.893595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.893595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.354966 (E_RNA) where: Base-Base interactions energy: -930.343 where: short stacking energy: -365.544 Base-Backbone interact. energy: 0.324 local terms energy: -355.335732 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -111.373 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1221.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.505189 (E_RNA) where: Base-Base interactions energy: -857.313 where: short stacking energy: -351.779 Base-Backbone interact. energy: -0.828 local terms energy: -365.363639 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -103.906 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1202.977828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.977828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.019484 (E_RNA) where: Base-Base interactions energy: -846.066 where: short stacking energy: -344.783 Base-Backbone interact. energy: -1.439 local terms energy: -357.513915 where: bonds (distance) C4'-P energy: -71.775 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -101.758 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1153.828022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.828022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.588550 (E_RNA) where: Base-Base interactions energy: -812.177 where: short stacking energy: -332.138 Base-Backbone interact. energy: -0.284 local terms energy: -345.127083 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -100.762 Dist. restrs. and SS energy: 3.761 (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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1146.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.245056 (E_RNA) where: Base-Base interactions energy: -801.964 where: short stacking energy: -323.676 Base-Backbone interact. energy: -0.232 local terms energy: -347.049594 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -103.496 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1116.875005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.875005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.679334 (E_RNA) where: Base-Base interactions energy: -797.303 where: short stacking energy: -331.305 Base-Backbone interact. energy: -0.922 local terms energy: -320.454363 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -98.706 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -993.735005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.735005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.913678 (E_RNA) where: Base-Base interactions energy: -699.471 where: short stacking energy: -264.291 Base-Backbone interact. energy: -0.465 local terms energy: -296.978158 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -76.262 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1366.460353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.460353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.894255 (E_RNA) where: Base-Base interactions energy: -982.818 where: short stacking energy: -406.762 Base-Backbone interact. energy: -1.554 local terms energy: -383.522550 where: bonds (distance) C4'-P energy: -72.033 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -116.470 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1304.926116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.926116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.681896 (E_RNA) where: Base-Base interactions energy: -932.981 where: short stacking energy: -383.345 Base-Backbone interact. energy: -0.828 local terms energy: -372.873135 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -80.765 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -118.175 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1302.598199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.598199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.352221 (E_RNA) where: Base-Base interactions energy: -940.659 where: short stacking energy: -385.969 Base-Backbone interact. energy: -0.999 local terms energy: -362.693990 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -75.661 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -116.375 Dist. restrs. and SS energy: 1.754 (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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1265.982183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.982183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.754101 (E_RNA) where: Base-Base interactions energy: -901.191 where: short stacking energy: -356.987 Base-Backbone interact. energy: -0.278 local terms energy: -367.284821 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -108.955 Dist. restrs. and SS energy: 2.772 (S_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: 440 Temperature: 1.100000 Total energy: -1197.532148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.532148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.340451 (E_RNA) where: Base-Base interactions energy: -854.970 where: short stacking energy: -347.984 Base-Backbone interact. energy: -0.574 local terms energy: -344.796279 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -103.221 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1193.415890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.415890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.165448 (E_RNA) where: Base-Base interactions energy: -845.848 where: short stacking energy: -359.000 Base-Backbone interact. energy: -0.566 local terms energy: -349.751281 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -108.001 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1164.840880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.470679 (E_RNA) where: Base-Base interactions energy: -838.779 where: short stacking energy: -336.531 Base-Backbone interact. energy: -1.551 local terms energy: -326.141046 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -103.034 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1130.530099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.530099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.408649 (E_RNA) where: Base-Base interactions energy: -820.912 where: short stacking energy: -343.384 Base-Backbone interact. energy: -0.490 local terms energy: -313.006633 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1118.191647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.191647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.512879 (E_RNA) where: Base-Base interactions energy: -807.906 where: short stacking energy: -324.608 Base-Backbone interact. energy: -0.039 local terms energy: -312.022846 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -93.774 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -997.418181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.418181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.733486 (E_RNA) where: Base-Base interactions energy: -726.438 where: short stacking energy: -282.667 Base-Backbone interact. energy: 6.064 local terms energy: -282.360322 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: 5.315 (S_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: 441 Temperature: 0.900000 Total energy: -1354.064117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.064117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.247634 (E_RNA) where: Base-Base interactions energy: -960.347 where: short stacking energy: -385.203 Base-Backbone interact. energy: -1.399 local terms energy: -394.918015 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -72.382 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -115.011 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1314.758857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.758857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.884694 (E_RNA) where: Base-Base interactions energy: -919.833 where: short stacking energy: -378.109 Base-Backbone interact. energy: -1.664 local terms energy: -395.387084 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -55.467 tors. eta vs tors. theta energy: -122.096 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1273.595491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.595491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.366298 (E_RNA) where: Base-Base interactions energy: -903.247 where: short stacking energy: -367.970 Base-Backbone interact. energy: -0.896 local terms energy: -371.222757 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -114.353 Dist. restrs. and SS energy: 1.771 (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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1274.671868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.671868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.252143 (E_RNA) where: Base-Base interactions energy: -920.920 where: short stacking energy: -360.527 Base-Backbone interact. energy: -0.103 local terms energy: -356.229049 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -110.015 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1216.534069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.534069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.157079 (E_RNA) where: Base-Base interactions energy: -857.167 where: short stacking energy: -361.538 Base-Backbone interact. energy: -0.453 local terms energy: -360.536248 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -107.003 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1189.048450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.048450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.731113 (E_RNA) where: Base-Base interactions energy: -862.414 where: short stacking energy: -368.598 Base-Backbone interact. energy: 0.987 local terms energy: -329.304121 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -50.505 tors. eta vs tors. theta energy: -112.582 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: 441 Temperature: 1.200000 Total energy: -1173.993452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.209917 (E_RNA) where: Base-Base interactions energy: -834.836 where: short stacking energy: -339.555 Base-Backbone interact. energy: -4.438 local terms energy: -336.935823 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -105.627 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1139.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.994354 (E_RNA) where: Base-Base interactions energy: -794.972 where: short stacking energy: -326.783 Base-Backbone interact. energy: -0.163 local terms energy: -348.939260 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -68.338 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -97.359 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1109.929272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.929272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.355614 (E_RNA) where: Base-Base interactions energy: -798.090 where: short stacking energy: -300.811 Base-Backbone interact. energy: 1.424 local terms energy: -316.689253 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -93.085 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -990.598330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.598330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.482211 (E_RNA) where: Base-Base interactions energy: -711.549 where: short stacking energy: -287.385 Base-Backbone interact. energy: 0.030 local terms energy: -279.962681 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -82.878 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1367.049783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.049783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.916237 (E_RNA) where: Base-Base interactions energy: -968.244 where: short stacking energy: -403.709 Base-Backbone interact. energy: -3.361 local terms energy: -397.670600 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -67.887 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -62.120 tors. eta vs tors. theta energy: -121.493 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1316.665056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.170949 (E_RNA) where: Base-Base interactions energy: -934.359 where: short stacking energy: -383.338 Base-Backbone interact. energy: -0.350 local terms energy: -384.461978 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -83.374 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -114.343 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1275.916441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.916441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.164592 (E_RNA) where: Base-Base interactions energy: -904.267 where: short stacking energy: -376.654 Base-Backbone interact. energy: -0.330 local terms energy: -373.567423 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -75.208 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -117.959 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1274.715029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.715029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.676644 (E_RNA) where: Base-Base interactions energy: -916.024 where: short stacking energy: -368.496 Base-Backbone interact. energy: -0.803 local terms energy: -361.150308 where: bonds (distance) C4'-P energy: -63.473 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -54.961 tors. eta vs tors. theta energy: -105.339 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1234.758827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.758827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.312123 (E_RNA) where: Base-Base interactions energy: -868.633 where: short stacking energy: -369.244 Base-Backbone interact. energy: -0.282 local terms energy: -368.397373 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -108.273 Dist. restrs. and SS energy: 2.553 (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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1202.940782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.940782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.695601 (E_RNA) where: Base-Base interactions energy: -847.848 where: short stacking energy: -347.483 Base-Backbone interact. energy: 1.084 local terms energy: -356.932255 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -71.066 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -104.163 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: 442 Temperature: 1.200000 Total energy: -1151.371029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.371029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.408373 (E_RNA) where: Base-Base interactions energy: -819.192 where: short stacking energy: -337.789 Base-Backbone interact. energy: 1.639 local terms energy: -335.854900 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -100.102 Dist. restrs. and SS energy: 2.037 (S_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: 442 Temperature: 1.250000 Total energy: -1103.800058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.800058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.658885 (E_RNA) where: Base-Base interactions energy: -795.989 where: short stacking energy: -324.259 Base-Backbone interact. energy: 0.668 local terms energy: -309.337910 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -96.993 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1135.272911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.272911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.191809 (E_RNA) where: Base-Base interactions energy: -804.552 where: short stacking energy: -333.161 Base-Backbone interact. energy: -0.161 local terms energy: -334.478080 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -99.029 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1007.561144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.561144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.737216 (E_RNA) where: Base-Base interactions energy: -722.731 where: short stacking energy: -290.381 Base-Backbone interact. energy: 1.330 local terms energy: -289.335878 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: 3.176 (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: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1340.832053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.832053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.933348 (E_RNA) where: Base-Base interactions energy: -953.776 where: short stacking energy: -384.520 Base-Backbone interact. energy: -0.638 local terms energy: -387.519776 where: bonds (distance) C4'-P energy: -68.782 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -84.080 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -115.995 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1302.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.393910 (E_RNA) where: Base-Base interactions energy: -917.914 where: short stacking energy: -378.671 Base-Backbone interact. energy: -0.433 local terms energy: -386.046980 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -119.489 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1283.413854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.413854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.024149 (E_RNA) where: Base-Base interactions energy: -909.260 where: short stacking energy: -388.929 Base-Backbone interact. energy: -0.292 local terms energy: -374.472159 where: bonds (distance) C4'-P energy: -69.538 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -54.128 tors. eta vs tors. theta energy: -114.891 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1256.932546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.932546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.154793 (E_RNA) where: Base-Base interactions energy: -895.886 where: short stacking energy: -374.298 Base-Backbone interact. energy: -0.842 local terms energy: -362.426919 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -75.300 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -119.707 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1230.203451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.203451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.608296 (E_RNA) where: Base-Base interactions energy: -877.192 where: short stacking energy: -357.665 Base-Backbone interact. energy: -1.459 local terms energy: -357.175649 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -108.599 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1189.336217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.336217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.939434 (E_RNA) where: Base-Base interactions energy: -850.369 where: short stacking energy: -341.796 Base-Backbone interact. energy: 0.159 local terms energy: -341.729675 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -108.687 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1159.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.061173 (E_RNA) where: Base-Base interactions energy: -842.364 where: short stacking energy: -336.828 Base-Backbone interact. energy: -2.318 local terms energy: -317.378525 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -100.210 Dist. restrs. and SS energy: 2.310 (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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1112.068949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.068949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.107224 (E_RNA) where: Base-Base interactions energy: -803.127 where: short stacking energy: -325.390 Base-Backbone interact. energy: -1.608 local terms energy: -308.371985 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -69.494 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -100.252 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1092.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.804685 (E_RNA) where: Base-Base interactions energy: -765.301 where: short stacking energy: -312.040 Base-Backbone interact. energy: -1.268 local terms energy: -329.235322 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -91.220 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1042.064272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.064272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.078996 (E_RNA) where: Base-Base interactions energy: -747.573 where: short stacking energy: -300.700 Base-Backbone interact. energy: 0.292 local terms energy: -300.797647 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1337.854871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.796601 (E_RNA) where: Base-Base interactions energy: -946.195 where: short stacking energy: -386.792 Base-Backbone interact. energy: -0.234 local terms energy: -393.368221 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -73.620 flat angles C4'-P-C4' energy: -75.197 flat angles P-C4'-P energy: -59.531 tors. eta vs tors. theta energy: -117.505 Dist. restrs. and SS energy: 1.942 (S_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: 444 Temperature: 0.950000 Total energy: -1357.449023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.449023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.755852 (E_RNA) where: Base-Base interactions energy: -965.814 where: short stacking energy: -392.964 Base-Backbone interact. energy: -0.231 local terms energy: -393.711076 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -79.279 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -116.228 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1277.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.173341 (E_RNA) where: Base-Base interactions energy: -900.342 where: short stacking energy: -369.203 Base-Backbone interact. energy: -1.070 local terms energy: -377.761270 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -74.231 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -116.595 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1254.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.659026 (E_RNA) where: Base-Base interactions energy: -875.936 where: short stacking energy: -365.182 Base-Backbone interact. energy: -0.185 local terms energy: -379.538607 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1216.347016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.347016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.363904 (E_RNA) where: Base-Base interactions energy: -862.675 where: short stacking energy: -346.281 Base-Backbone interact. energy: 0.209 local terms energy: -355.897512 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -108.047 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1223.800519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.800519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.936372 (E_RNA) where: Base-Base interactions energy: -873.998 where: short stacking energy: -340.414 Base-Backbone interact. energy: -0.535 local terms energy: -352.402551 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -102.438 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1153.600153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.600153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.898072 (E_RNA) where: Base-Base interactions energy: -841.663 where: short stacking energy: -345.365 Base-Backbone interact. energy: 0.005 local terms energy: -316.240069 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -94.670 Dist. restrs. and SS energy: 4.298 (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: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1126.765077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.765077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.076229 (E_RNA) where: Base-Base interactions energy: -811.861 where: short stacking energy: -328.665 Base-Backbone interact. energy: -1.763 local terms energy: -315.452650 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -102.131 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1106.365765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.365765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.405549 (E_RNA) where: Base-Base interactions energy: -781.540 where: short stacking energy: -313.434 Base-Backbone interact. energy: -0.761 local terms energy: -328.104731 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1002.123533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.123533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.388415 (E_RNA) where: Base-Base interactions energy: -728.438 where: short stacking energy: -289.011 Base-Backbone interact. energy: -0.873 local terms energy: -278.077393 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -87.030 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1329.982877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.982877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.177792 (E_RNA) where: Base-Base interactions energy: -943.306 where: short stacking energy: -375.315 Base-Backbone interact. energy: -2.397 local terms energy: -385.474439 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -117.165 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1325.977323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.977323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.702603 (E_RNA) where: Base-Base interactions energy: -951.569 where: short stacking energy: -377.067 Base-Backbone interact. energy: -1.388 local terms energy: -374.745975 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -116.843 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1292.666215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.666215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.837384 (E_RNA) where: Base-Base interactions energy: -913.668 where: short stacking energy: -376.508 Base-Backbone interact. energy: -0.773 local terms energy: -380.396911 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -112.352 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1228.475075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.475075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.725879 (E_RNA) where: Base-Base interactions energy: -878.474 where: short stacking energy: -373.923 Base-Backbone interact. energy: -1.946 local terms energy: -350.305166 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -101.088 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1210.547609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.547609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.211514 (E_RNA) where: Base-Base interactions energy: -867.555 where: short stacking energy: -352.312 Base-Backbone interact. energy: -0.715 local terms energy: -343.941235 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -108.936 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1220.138657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.138657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.514197 (E_RNA) where: Base-Base interactions energy: -869.554 where: short stacking energy: -349.803 Base-Backbone interact. energy: -0.062 local terms energy: -352.898471 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -73.810 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -108.790 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1142.571490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.571490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.709256 (E_RNA) where: Base-Base interactions energy: -827.856 where: short stacking energy: -321.736 Base-Backbone interact. energy: 0.108 local terms energy: -316.961490 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -97.076 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1137.976131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.976131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.757130 (E_RNA) where: Base-Base interactions energy: -828.004 where: short stacking energy: -325.454 Base-Backbone interact. energy: -0.147 local terms energy: -312.606576 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1097.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.343035 (E_RNA) where: Base-Base interactions energy: -794.235 where: short stacking energy: -340.408 Base-Backbone interact. energy: -0.389 local terms energy: -306.719244 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -95.715 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1010.341538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.341538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.090302 (E_RNA) where: Base-Base interactions energy: -722.029 where: short stacking energy: -284.444 Base-Backbone interact. energy: 0.666 local terms energy: -293.726950 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -79.878 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1346.308242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.308242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.837932 (E_RNA) where: Base-Base interactions energy: -954.897 where: short stacking energy: -396.695 Base-Backbone interact. energy: 0.498 local terms energy: -393.439627 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -83.346 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -117.150 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1333.578759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.578759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.220997 (E_RNA) where: Base-Base interactions energy: -949.210 where: short stacking energy: -390.665 Base-Backbone interact. energy: -1.055 local terms energy: -384.955077 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -124.056 Dist. restrs. and SS energy: 1.642 (S_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: 446 Temperature: 1.000000 Total energy: -1286.915563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.915563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.382549 (E_RNA) where: Base-Base interactions energy: -924.246 where: short stacking energy: -386.771 Base-Backbone interact. energy: 0.875 local terms energy: -366.011615 where: bonds (distance) C4'-P energy: -68.258 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -110.669 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1247.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.242502 (E_RNA) where: Base-Base interactions energy: -892.563 where: short stacking energy: -365.333 Base-Backbone interact. energy: 2.500 local terms energy: -359.179105 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -109.473 Dist. restrs. and SS energy: 1.950 (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: 446 Temperature: 1.100000 Total energy: -1201.256668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.256668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.881081 (E_RNA) where: Base-Base interactions energy: -869.175 where: short stacking energy: -358.709 Base-Backbone interact. energy: -0.215 local terms energy: -333.491444 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -67.351 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -102.093 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: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1218.273538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.273538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.376932 (E_RNA) where: Base-Base interactions energy: -871.582 where: short stacking energy: -353.241 Base-Backbone interact. energy: -0.008 local terms energy: -348.787464 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -64.353 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -103.298 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1139.174946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.174946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.856467 (E_RNA) where: Base-Base interactions energy: -818.825 where: short stacking energy: -323.812 Base-Backbone interact. energy: -0.554 local terms energy: -321.477408 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -95.643 Dist. restrs. and SS energy: 1.682 (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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1115.668206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.668206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.673575 (E_RNA) where: Base-Base interactions energy: -819.222 where: short stacking energy: -320.416 Base-Backbone interact. energy: -0.218 local terms energy: -298.233533 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -86.559 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1084.226339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.226339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.694688 (E_RNA) where: Base-Base interactions energy: -770.095 where: short stacking energy: -299.718 Base-Backbone interact. energy: -0.895 local terms energy: -314.705051 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -69.774 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -89.543 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1016.490275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.490275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.311285 (E_RNA) where: Base-Base interactions energy: -742.072 where: short stacking energy: -296.509 Base-Backbone interact. energy: -1.260 local terms energy: -277.979924 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -80.194 Dist. restrs. and SS energy: 4.821 (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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1341.376003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.376003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.198621 (E_RNA) where: Base-Base interactions energy: -950.702 where: short stacking energy: -391.671 Base-Backbone interact. energy: -2.762 local terms energy: -389.734407 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -78.945 flat angles P-C4'-P energy: -59.626 tors. eta vs tors. theta energy: -118.381 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1333.124122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.175711 (E_RNA) where: Base-Base interactions energy: -953.944 where: short stacking energy: -390.646 Base-Backbone interact. energy: -1.745 local terms energy: -379.486805 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -118.994 Dist. restrs. and SS energy: 2.052 (S_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: 447 Temperature: 1.000000 Total energy: -1280.679972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.679972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.621256 (E_RNA) where: Base-Base interactions energy: -905.899 where: short stacking energy: -378.170 Base-Backbone interact. energy: -0.805 local terms energy: -375.917811 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -81.506 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -114.171 Dist. restrs. and SS energy: 1.941 (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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1225.056462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.056462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.869396 (E_RNA) where: Base-Base interactions energy: -866.719 where: short stacking energy: -357.045 Base-Backbone interact. energy: -0.611 local terms energy: -360.539400 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -104.256 Dist. restrs. and SS energy: 2.813 (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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1207.612347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.612347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.698249 (E_RNA) where: Base-Base interactions energy: -852.405 where: short stacking energy: -343.911 Base-Backbone interact. energy: 4.348 local terms energy: -361.640901 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -105.094 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1218.214149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.214149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.424065 (E_RNA) where: Base-Base interactions energy: -880.652 where: short stacking energy: -347.113 Base-Backbone interact. energy: 1.755 local terms energy: -342.213576 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -101.330 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1157.835439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.835439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.941552 (E_RNA) where: Base-Base interactions energy: -829.653 where: short stacking energy: -320.650 Base-Backbone interact. energy: -0.485 local terms energy: -331.803090 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -97.005 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1087.315573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.315573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.697787 (E_RNA) where: Base-Base interactions energy: -775.441 where: short stacking energy: -310.730 Base-Backbone interact. energy: 1.195 local terms energy: -315.451561 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: 2.382 (S_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: 447 Temperature: 1.300000 Total energy: -1077.782221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.782221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.687818 (E_RNA) where: Base-Base interactions energy: -771.739 where: short stacking energy: -300.406 Base-Backbone interact. energy: 0.271 local terms energy: -310.220510 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1017.523009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.523009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.685591 (E_RNA) where: Base-Base interactions energy: -720.981 where: short stacking energy: -281.579 Base-Backbone interact. energy: -1.244 local terms energy: -302.460556 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -83.591 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1330.673516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.673516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.387358 (E_RNA) where: Base-Base interactions energy: -944.973 where: short stacking energy: -399.628 Base-Backbone interact. energy: -1.026 local terms energy: -386.387923 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -113.322 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1307.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.993515 (E_RNA) where: Base-Base interactions energy: -924.955 where: short stacking energy: -371.183 Base-Backbone interact. energy: -3.456 local terms energy: -380.582474 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -81.109 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 1.939 (S_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: -1278.038411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.038411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.966557 (E_RNA) where: Base-Base interactions energy: -902.281 where: short stacking energy: -367.633 Base-Backbone interact. energy: -1.390 local terms energy: -377.296229 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -74.101 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -110.307 Dist. restrs. and SS energy: 2.928 (S_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: 448 Temperature: 1.050000 Total energy: -1250.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.238872 (E_RNA) where: Base-Base interactions energy: -876.481 where: short stacking energy: -363.705 Base-Backbone interact. energy: -1.220 local terms energy: -374.538349 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -111.299 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1219.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.604304 (E_RNA) where: Base-Base interactions energy: -877.343 where: short stacking energy: -349.345 Base-Backbone interact. energy: -1.106 local terms energy: -343.291070 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -75.149 flat angles P-C4'-P energy: -52.907 tors. eta vs tors. theta energy: -106.010 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1185.123185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.123185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.792164 (E_RNA) where: Base-Base interactions energy: -828.778 where: short stacking energy: -328.101 Base-Backbone interact. energy: -2.237 local terms energy: -356.776921 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -96.780 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1173.237818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.237818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.866251 (E_RNA) where: Base-Base interactions energy: -845.576 where: short stacking energy: -346.698 Base-Backbone interact. energy: -0.916 local terms energy: -328.374422 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 1.628 (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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1107.875032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.875032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.678728 (E_RNA) where: Base-Base interactions energy: -796.975 where: short stacking energy: -319.941 Base-Backbone interact. energy: -0.080 local terms energy: -313.623559 where: bonds (distance) C4'-P energy: -65.752 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -95.793 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1066.045052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.045052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.774836 (E_RNA) where: Base-Base interactions energy: -766.071 where: short stacking energy: -297.939 Base-Backbone interact. energy: -0.981 local terms energy: -304.722609 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -72.020 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -88.873 Dist. restrs. and SS energy: 5.730 (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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1019.727191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.727191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.830845 (E_RNA) where: Base-Base interactions energy: -747.908 where: short stacking energy: -301.415 Base-Backbone interact. energy: -0.137 local terms energy: -277.786027 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: 6.104 (S_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: 449 Temperature: 0.900000 Total energy: -1320.286303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.286303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.206587 (E_RNA) where: Base-Base interactions energy: -933.022 where: short stacking energy: -376.684 Base-Backbone interact. energy: -0.214 local terms energy: -388.970685 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -67.602 flat angles C4'-P-C4' energy: -82.434 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -114.134 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1315.224521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.224521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.428498 (E_RNA) where: Base-Base interactions energy: -932.138 where: short stacking energy: -374.271 Base-Backbone interact. energy: -0.201 local terms energy: -384.089415 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -83.102 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -117.181 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1263.997367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.997367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.030388 (E_RNA) where: Base-Base interactions energy: -916.677 where: short stacking energy: -370.723 Base-Backbone interact. energy: 0.032 local terms energy: -349.385240 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -78.587 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -113.765 Dist. restrs. and SS energy: 2.033 (S_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: 449 Temperature: 1.050000 Total energy: -1255.158550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.158550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.081977 (E_RNA) where: Base-Base interactions energy: -889.854 where: short stacking energy: -360.564 Base-Backbone interact. energy: 0.931 local terms energy: -368.463636 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -110.389 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1206.603566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.603566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.945267 (E_RNA) where: Base-Base interactions energy: -869.232 where: short stacking energy: -357.692 Base-Backbone interact. energy: -0.559 local terms energy: -339.154113 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -111.629 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1173.010811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.010811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.751792 (E_RNA) where: Base-Base interactions energy: -839.612 where: short stacking energy: -339.571 Base-Backbone interact. energy: -0.770 local terms energy: -334.369426 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -101.997 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1146.410655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.410655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.364204 (E_RNA) where: Base-Base interactions energy: -822.103 where: short stacking energy: -357.476 Base-Backbone interact. energy: -0.461 local terms energy: -326.800532 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -67.053 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -98.816 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1113.400636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.400636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.686895 (E_RNA) where: Base-Base interactions energy: -806.208 where: short stacking energy: -309.955 Base-Backbone interact. energy: -0.794 local terms energy: -308.684354 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -93.274 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1085.060690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.060690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.940698 (E_RNA) where: Base-Base interactions energy: -795.756 where: short stacking energy: -315.260 Base-Backbone interact. energy: -0.355 local terms energy: -291.830270 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -89.992 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1025.186471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.186471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.775967 (E_RNA) where: Base-Base interactions energy: -751.919 where: short stacking energy: -292.673 Base-Backbone interact. energy: 0.751 local terms energy: -277.607951 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1347.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.832829 (E_RNA) where: Base-Base interactions energy: -963.501 where: short stacking energy: -393.221 Base-Backbone interact. energy: -0.749 local terms energy: -384.582409 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -76.290 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -120.746 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1312.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.000570 (E_RNA) where: Base-Base interactions energy: -920.767 where: short stacking energy: -386.288 Base-Backbone interact. energy: -0.450 local terms energy: -392.783882 where: bonds (distance) C4'-P energy: -71.952 bonds (distance) P-C4' energy: -69.263 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -57.375 tors. eta vs tors. theta energy: -119.716 Dist. restrs. and SS energy: 1.962 (S_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: -1267.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.649530 (E_RNA) where: Base-Base interactions energy: -902.420 where: short stacking energy: -380.561 Base-Backbone interact. energy: -0.705 local terms energy: -366.900327 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -78.677 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -107.901 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1250.784848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.784848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.218220 (E_RNA) where: Base-Base interactions energy: -896.521 where: short stacking energy: -360.562 Base-Backbone interact. energy: -1.621 local terms energy: -355.345576 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -109.432 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1243.357682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.357682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.806291 (E_RNA) where: Base-Base interactions energy: -879.722 where: short stacking energy: -372.201 Base-Backbone interact. energy: -1.171 local terms energy: -364.912828 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -106.742 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1196.498219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.498219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.892646 (E_RNA) where: Base-Base interactions energy: -850.686 where: short stacking energy: -335.462 Base-Backbone interact. energy: -0.624 local terms energy: -347.582353 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -69.813 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -107.653 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1149.329273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.329273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.981915 (E_RNA) where: Base-Base interactions energy: -810.590 where: short stacking energy: -332.991 Base-Backbone interact. energy: -0.916 local terms energy: -339.475610 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -74.065 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -105.248 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1136.938649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.938649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.750833 (E_RNA) where: Base-Base interactions energy: -810.248 where: short stacking energy: -321.873 Base-Backbone interact. energy: -0.808 local terms energy: -329.694866 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -76.377 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -95.378 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1057.992286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.992286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.817127 (E_RNA) where: Base-Base interactions energy: -774.127 where: short stacking energy: -317.158 Base-Backbone interact. energy: -1.969 local terms energy: -284.721452 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -68.730 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -89.215 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1067.638774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.638774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.770319 (E_RNA) where: Base-Base interactions energy: -770.071 where: short stacking energy: -300.261 Base-Backbone interact. energy: 0.594 local terms energy: -302.293531 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -92.030 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1341.926908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.926908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.314275 (E_RNA) where: Base-Base interactions energy: -929.913 where: short stacking energy: -394.785 Base-Backbone interact. energy: -0.429 local terms energy: -412.972722 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -76.851 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -117.101 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: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1313.010515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.010515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.309491 (E_RNA) where: Base-Base interactions energy: -935.801 where: short stacking energy: -371.848 Base-Backbone interact. energy: 1.663 local terms energy: -381.171533 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -110.077 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1282.362313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.362313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.676116 (E_RNA) where: Base-Base interactions energy: -894.635 where: short stacking energy: -369.972 Base-Backbone interact. energy: -1.226 local terms energy: -388.815599 where: bonds (distance) C4'-P energy: -67.810 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -115.362 Dist. restrs. and SS energy: 2.314 (S_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: 451 Temperature: 1.050000 Total energy: -1250.766083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.766083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.598652 (E_RNA) where: Base-Base interactions energy: -900.444 where: short stacking energy: -369.547 Base-Backbone interact. energy: -0.406 local terms energy: -351.748391 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -110.481 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1210.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.497134 (E_RNA) where: Base-Base interactions energy: -864.466 where: short stacking energy: -355.369 Base-Backbone interact. energy: -0.614 local terms energy: -348.416938 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -101.678 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1205.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.975623 (E_RNA) where: Base-Base interactions energy: -863.198 where: short stacking energy: -368.369 Base-Backbone interact. energy: -1.976 local terms energy: -341.801601 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -108.714 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1133.732827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.732827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.016243 (E_RNA) where: Base-Base interactions energy: -808.277 where: short stacking energy: -318.745 Base-Backbone interact. energy: -2.230 local terms energy: -325.509120 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -98.223 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1139.704606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.704606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.738086 (E_RNA) where: Base-Base interactions energy: -822.157 where: short stacking energy: -333.600 Base-Backbone interact. energy: -0.435 local terms energy: -322.146320 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -100.702 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1036.423180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.423180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.172172 (E_RNA) where: Base-Base interactions energy: -733.767 where: short stacking energy: -287.094 Base-Backbone interact. energy: 2.503 local terms energy: -307.907415 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -88.588 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1056.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.167261 (E_RNA) where: Base-Base interactions energy: -766.147 where: short stacking energy: -307.121 Base-Backbone interact. energy: 1.029 local terms energy: -297.048325 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -89.920 Dist. restrs. and SS energy: 5.282 (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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1350.942270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.721437 (E_RNA) where: Base-Base interactions energy: -955.451 where: short stacking energy: -396.753 Base-Backbone interact. energy: -0.102 local terms energy: -397.168559 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -120.204 Dist. restrs. and SS energy: 1.779 (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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1310.873956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.873956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.102681 (E_RNA) where: Base-Base interactions energy: -921.414 where: short stacking energy: -381.758 Base-Backbone interact. energy: -1.383 local terms energy: -391.697407 where: bonds (distance) C4'-P energy: -67.870 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -58.323 tors. eta vs tors. theta energy: -115.980 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1255.034038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.034038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.470885 (E_RNA) where: Base-Base interactions energy: -883.386 where: short stacking energy: -364.717 Base-Backbone interact. energy: -1.653 local terms energy: -371.432348 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -105.961 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1246.888010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.888010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.877554 (E_RNA) where: Base-Base interactions energy: -896.144 where: short stacking energy: -348.632 Base-Backbone interact. energy: -0.683 local terms energy: -352.050899 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -102.228 Dist. restrs. and SS energy: 1.990 (S_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: 452 Temperature: 1.100000 Total energy: -1212.063178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.063178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.447491 (E_RNA) where: Base-Base interactions energy: -869.893 where: short stacking energy: -356.443 Base-Backbone interact. energy: -0.661 local terms energy: -343.894052 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -105.602 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1206.678215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.678215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.276530 (E_RNA) where: Base-Base interactions energy: -862.391 where: short stacking energy: -342.787 Base-Backbone interact. energy: -1.016 local terms energy: -345.869759 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -53.702 tors. eta vs tors. theta energy: -108.684 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1152.243942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.243942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.325122 (E_RNA) where: Base-Base interactions energy: -816.130 where: short stacking energy: -344.255 Base-Backbone interact. energy: 0.104 local terms energy: -339.298844 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -104.155 Dist. restrs. and SS energy: 3.081 (S_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: 452 Temperature: 1.250000 Total energy: -1139.421115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.421115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.631040 (E_RNA) where: Base-Base interactions energy: -799.629 where: short stacking energy: -306.313 Base-Backbone interact. energy: 0.502 local terms energy: -342.504516 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -93.727 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1062.437028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.437028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.717966 (E_RNA) where: Base-Base interactions energy: -767.340 where: short stacking energy: -294.303 Base-Backbone interact. energy: -1.040 local terms energy: -297.337985 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -56.022 tors. eta vs tors. theta energy: -88.030 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1023.628499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.628499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.674996 (E_RNA) where: Base-Base interactions energy: -728.599 where: short stacking energy: -293.068 Base-Backbone interact. energy: 1.837 local terms energy: -300.913896 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1352.590598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.590598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.148941 (E_RNA) where: Base-Base interactions energy: -965.703 where: short stacking energy: -401.999 Base-Backbone interact. energy: -0.814 local terms energy: -387.631457 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -121.458 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1328.474852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.474852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.116756 (E_RNA) where: Base-Base interactions energy: -939.523 where: short stacking energy: -393.996 Base-Backbone interact. energy: 1.004 local terms energy: -391.597578 where: bonds (distance) C4'-P energy: -72.666 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -117.037 Dist. restrs. and SS energy: 1.642 (S_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: 453 Temperature: 1.000000 Total energy: -1284.783249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.783249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.870216 (E_RNA) where: Base-Base interactions energy: -915.342 where: short stacking energy: -380.493 Base-Backbone interact. energy: -1.104 local terms energy: -369.424198 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -111.019 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1245.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.821417 (E_RNA) where: Base-Base interactions energy: -884.397 where: short stacking energy: -360.977 Base-Backbone interact. energy: -0.390 local terms energy: -362.034493 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -54.791 tors. eta vs tors. theta energy: -112.421 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1228.741158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.646713 (E_RNA) where: Base-Base interactions energy: -904.736 where: short stacking energy: -362.824 Base-Backbone interact. energy: -0.178 local terms energy: -325.732561 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -110.773 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1154.130429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.130429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.226306 (E_RNA) where: Base-Base interactions energy: -829.469 where: short stacking energy: -336.030 Base-Backbone interact. energy: 1.472 local terms energy: -328.229137 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 2.096 (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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1149.521376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.521376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.657529 (E_RNA) where: Base-Base interactions energy: -809.526 where: short stacking energy: -327.366 Base-Backbone interact. energy: 0.020 local terms energy: -342.150722 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1138.740142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.740142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.264498 (E_RNA) where: Base-Base interactions energy: -809.820 where: short stacking energy: -330.568 Base-Backbone interact. energy: -0.102 local terms energy: -331.342978 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -101.444 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1095.514529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.514529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.792955 (E_RNA) where: Base-Base interactions energy: -783.219 where: short stacking energy: -315.457 Base-Backbone interact. energy: -0.970 local terms energy: -313.603521 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -92.445 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1002.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.293660 (E_RNA) where: Base-Base interactions energy: -711.811 where: short stacking energy: -273.934 Base-Backbone interact. energy: -2.299 local terms energy: -295.183360 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1343.935730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.935730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.040420 (E_RNA) where: Base-Base interactions energy: -942.505 where: short stacking energy: -380.594 Base-Backbone interact. energy: -0.317 local terms energy: -402.218412 where: bonds (distance) C4'-P energy: -74.871 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -117.970 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1310.383773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.383773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.560858 (E_RNA) where: Base-Base interactions energy: -913.928 where: short stacking energy: -382.634 Base-Backbone interact. energy: -1.116 local terms energy: -397.517195 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -84.692 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -116.331 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1287.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.131333 (E_RNA) where: Base-Base interactions energy: -927.007 where: short stacking energy: -366.527 Base-Backbone interact. energy: -0.416 local terms energy: -362.708332 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -114.099 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1243.245484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.245484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.649937 (E_RNA) where: Base-Base interactions energy: -884.061 where: short stacking energy: -368.865 Base-Backbone interact. energy: -0.378 local terms energy: -361.211178 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -109.914 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1226.270897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.270897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.342758 (E_RNA) where: Base-Base interactions energy: -898.248 where: short stacking energy: -340.346 Base-Backbone interact. energy: -0.590 local terms energy: -329.503937 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -98.599 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1176.633954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.633954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.985381 (E_RNA) where: Base-Base interactions energy: -842.688 where: short stacking energy: -333.301 Base-Backbone interact. energy: -1.032 local terms energy: -338.264910 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -78.005 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -95.409 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1147.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.324396 (E_RNA) where: Base-Base interactions energy: -828.828 where: short stacking energy: -335.399 Base-Backbone interact. energy: -1.741 local terms energy: -318.755875 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -94.800 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1144.892399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.892399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.368833 (E_RNA) where: Base-Base interactions energy: -813.711 where: short stacking energy: -325.585 Base-Backbone interact. energy: -1.099 local terms energy: -331.558040 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -105.297 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1092.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.352822 (E_RNA) where: Base-Base interactions energy: -805.816 where: short stacking energy: -327.389 Base-Backbone interact. energy: 0.521 local terms energy: -289.057674 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -85.035 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1017.712383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.296249 (E_RNA) where: Base-Base interactions energy: -731.355 where: short stacking energy: -277.054 Base-Backbone interact. energy: -2.120 local terms energy: -287.820826 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1336.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.391548 (E_RNA) where: Base-Base interactions energy: -941.517 where: short stacking energy: -391.658 Base-Backbone interact. energy: -0.170 local terms energy: -396.705076 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -70.732 flat angles C4'-P-C4' energy: -80.637 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -118.426 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1324.833046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.833046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.717180 (E_RNA) where: Base-Base interactions energy: -946.339 where: short stacking energy: -395.436 Base-Backbone interact. energy: -0.478 local terms energy: -379.899389 where: bonds (distance) C4'-P energy: -65.072 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -117.754 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1299.686990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.686990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.936398 (E_RNA) where: Base-Base interactions energy: -945.557 where: short stacking energy: -384.300 Base-Backbone interact. energy: -0.540 local terms energy: -355.840194 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -74.377 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -116.453 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1243.227576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.227576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.513184 (E_RNA) where: Base-Base interactions energy: -889.291 where: short stacking energy: -355.127 Base-Backbone interact. energy: -0.994 local terms energy: -355.228277 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -79.991 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -112.582 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1221.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.847530 (E_RNA) where: Base-Base interactions energy: -889.295 where: short stacking energy: -361.452 Base-Backbone interact. energy: -0.566 local terms energy: -332.986524 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -67.051 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -110.165 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1150.803004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.803004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.552906 (E_RNA) where: Base-Base interactions energy: -827.037 where: short stacking energy: -339.038 Base-Backbone interact. energy: 1.833 local terms energy: -328.348678 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -96.561 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1150.985283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.985283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.228991 (E_RNA) where: Base-Base interactions energy: -836.285 where: short stacking energy: -326.686 Base-Backbone interact. energy: 0.726 local terms energy: -317.669723 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -99.493 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1121.782182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.782182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.629733 (E_RNA) where: Base-Base interactions energy: -815.103 where: short stacking energy: -319.765 Base-Backbone interact. energy: 1.319 local terms energy: -310.846299 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -99.487 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1087.780007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.780007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.335840 (E_RNA) where: Base-Base interactions energy: -778.807 where: short stacking energy: -323.704 Base-Backbone interact. energy: -0.453 local terms energy: -311.075487 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -82.242 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1004.614644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.614644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.181390 (E_RNA) where: Base-Base interactions energy: -734.134 where: short stacking energy: -285.789 Base-Backbone interact. energy: 0.228 local terms energy: -274.275187 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: 3.567 (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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1353.233047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.233047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.092778 (E_RNA) where: Base-Base interactions energy: -951.344 where: short stacking energy: -415.704 Base-Backbone interact. energy: -0.293 local terms energy: -402.455664 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -125.244 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1334.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.233476 (E_RNA) where: Base-Base interactions energy: -944.046 where: short stacking energy: -382.924 Base-Backbone interact. energy: -1.137 local terms energy: -391.049910 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -122.694 Dist. restrs. and SS energy: 2.182 (S_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: 456 Temperature: 1.000000 Total energy: -1284.876947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.876947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.320186 (E_RNA) where: Base-Base interactions energy: -916.797 where: short stacking energy: -375.334 Base-Backbone interact. energy: -0.104 local terms energy: -369.418938 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -118.109 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1233.054587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.054587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.419730 (E_RNA) where: Base-Base interactions energy: -875.186 where: short stacking energy: -362.021 Base-Backbone interact. energy: -1.301 local terms energy: -357.932786 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -106.843 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1226.848685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.848685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.371732 (E_RNA) where: Base-Base interactions energy: -880.764 where: short stacking energy: -356.315 Base-Backbone interact. energy: -1.619 local terms energy: -345.988714 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -110.476 Dist. restrs. and SS energy: 1.523 (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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1154.334360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.334360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.550635 (E_RNA) where: Base-Base interactions energy: -826.163 where: short stacking energy: -343.571 Base-Backbone interact. energy: -0.512 local terms energy: -330.874861 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -98.479 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1138.293172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.293172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.417994 (E_RNA) where: Base-Base interactions energy: -811.611 where: short stacking energy: -323.719 Base-Backbone interact. energy: -1.498 local terms energy: -328.308992 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: 3.125 (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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1161.201520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.201520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.650821 (E_RNA) where: Base-Base interactions energy: -846.976 where: short stacking energy: -326.684 Base-Backbone interact. energy: -0.596 local terms energy: -316.078609 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -103.420 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1103.526437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.526437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.441835 (E_RNA) where: Base-Base interactions energy: -788.081 where: short stacking energy: -314.975 Base-Backbone interact. energy: -0.195 local terms energy: -317.165761 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -93.163 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -989.180617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.180617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.065795 (E_RNA) where: Base-Base interactions energy: -721.690 where: short stacking energy: -277.567 Base-Backbone interact. energy: 0.075 local terms energy: -271.450542 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1339.130710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.531893 (E_RNA) where: Base-Base interactions energy: -939.735 where: short stacking energy: -390.835 Base-Backbone interact. energy: -1.266 local terms energy: -399.530854 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -80.513 flat angles P-C4'-P energy: -61.572 tors. eta vs tors. theta energy: -124.018 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1306.163684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.059140 (E_RNA) where: Base-Base interactions energy: -924.769 where: short stacking energy: -381.327 Base-Backbone interact. energy: -0.179 local terms energy: -383.111192 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -114.658 Dist. restrs. and SS energy: 1.895 (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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1284.800606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.800606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.520112 (E_RNA) where: Base-Base interactions energy: -910.066 where: short stacking energy: -372.881 Base-Backbone interact. energy: -0.883 local terms energy: -375.571121 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -64.273 flat angles C4'-P-C4' energy: -80.014 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -118.114 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1251.061695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.061695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.257047 (E_RNA) where: Base-Base interactions energy: -905.506 where: short stacking energy: -355.273 Base-Backbone interact. energy: 0.442 local terms energy: -347.192957 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -113.275 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1207.950206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.950206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.650468 (E_RNA) where: Base-Base interactions energy: -869.953 where: short stacking energy: -351.483 Base-Backbone interact. energy: 2.341 local terms energy: -342.038651 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -50.353 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1207.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.247157 (E_RNA) where: Base-Base interactions energy: -868.352 where: short stacking energy: -346.201 Base-Backbone interact. energy: 0.825 local terms energy: -340.720579 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1130.924011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.924011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.140254 (E_RNA) where: Base-Base interactions energy: -803.966 where: short stacking energy: -329.864 Base-Backbone interact. energy: -1.153 local terms energy: -328.021948 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -93.461 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1140.571286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.571286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.042367 (E_RNA) where: Base-Base interactions energy: -818.959 where: short stacking energy: -327.156 Base-Backbone interact. energy: -0.933 local terms energy: -323.150868 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -98.499 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1112.077238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.077238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.254333 (E_RNA) where: Base-Base interactions energy: -806.316 where: short stacking energy: -311.288 Base-Backbone interact. energy: 1.372 local terms energy: -309.310349 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -92.260 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1035.781305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.781305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.608591 (E_RNA) where: Base-Base interactions energy: -750.765 where: short stacking energy: -286.905 Base-Backbone interact. energy: 6.651 local terms energy: -296.495458 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 4.827 (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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1333.385921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.385921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.883475 (E_RNA) where: Base-Base interactions energy: -936.166 where: short stacking energy: -384.660 Base-Backbone interact. energy: -2.608 local terms energy: -396.109379 where: bonds (distance) C4'-P energy: -70.610 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -80.871 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -120.194 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1302.102288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.102288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.507166 (E_RNA) where: Base-Base interactions energy: -938.842 where: short stacking energy: -398.706 Base-Backbone interact. energy: 0.132 local terms energy: -365.797366 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -71.872 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -115.723 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: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1277.531176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.531176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.621679 (E_RNA) where: Base-Base interactions energy: -920.940 where: short stacking energy: -380.436 Base-Backbone interact. energy: -0.767 local terms energy: -358.915022 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -111.546 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1250.074468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.074468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.153658 (E_RNA) where: Base-Base interactions energy: -890.083 where: short stacking energy: -346.056 Base-Backbone interact. energy: 1.125 local terms energy: -363.495562 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -110.947 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1217.444582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.444582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.031401 (E_RNA) where: Base-Base interactions energy: -865.372 where: short stacking energy: -361.553 Base-Backbone interact. energy: -0.752 local terms energy: -352.907205 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -106.542 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1185.521844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.521844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.554006 (E_RNA) where: Base-Base interactions energy: -866.004 where: short stacking energy: -347.799 Base-Backbone interact. energy: -2.299 local terms energy: -319.251539 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -101.141 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1165.117245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.117245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.112768 (E_RNA) where: Base-Base interactions energy: -829.056 where: short stacking energy: -332.106 Base-Backbone interact. energy: -0.161 local terms energy: -338.895959 where: bonds (distance) C4'-P energy: -65.421 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -100.290 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1121.890258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.890258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.955123 (E_RNA) where: Base-Base interactions energy: -799.180 where: short stacking energy: -327.376 Base-Backbone interact. energy: -1.806 local terms energy: -322.968713 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: 2.065 (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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1129.271604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.271604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.497394 (E_RNA) where: Base-Base interactions energy: -818.940 where: short stacking energy: -336.220 Base-Backbone interact. energy: -2.007 local terms energy: -311.550856 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -97.329 Dist. restrs. and SS energy: 3.226 (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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1024.888679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.888679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.542514 (E_RNA) where: Base-Base interactions energy: -750.907 where: short stacking energy: -298.128 Base-Backbone interact. energy: 0.785 local terms energy: -278.420530 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -66.631 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1341.331327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.331327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.133866 (E_RNA) where: Base-Base interactions energy: -948.096 where: short stacking energy: -404.687 Base-Backbone interact. energy: -1.154 local terms energy: -393.883479 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -123.629 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1314.170940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.170940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.765434 (E_RNA) where: Base-Base interactions energy: -931.319 where: short stacking energy: -382.823 Base-Backbone interact. energy: -0.882 local terms energy: -383.564141 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -116.876 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1302.685366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.685366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.106861 (E_RNA) where: Base-Base interactions energy: -936.999 where: short stacking energy: -394.738 Base-Backbone interact. energy: 0.484 local terms energy: -367.592049 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -115.171 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1251.243085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.243085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.378057 (E_RNA) where: Base-Base interactions energy: -910.507 where: short stacking energy: -360.914 Base-Backbone interact. energy: -0.820 local terms energy: -342.051045 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -69.893 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -108.516 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1220.292091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.292091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.554508 (E_RNA) where: Base-Base interactions energy: -868.388 where: short stacking energy: -368.730 Base-Backbone interact. energy: 0.031 local terms energy: -354.198106 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -104.129 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1161.650612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.650612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.855877 (E_RNA) where: Base-Base interactions energy: -818.584 where: short stacking energy: -329.869 Base-Backbone interact. energy: -0.277 local terms energy: -344.995558 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -99.977 Dist. restrs. and SS energy: 2.205 (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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1154.694994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.694994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.190695 (E_RNA) where: Base-Base interactions energy: -834.457 where: short stacking energy: -348.438 Base-Backbone interact. energy: -0.200 local terms energy: -322.926521 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -108.144 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1119.902958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.902958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.179729 (E_RNA) where: Base-Base interactions energy: -821.931 where: short stacking energy: -327.194 Base-Backbone interact. energy: -0.392 local terms energy: -300.856743 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -91.937 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1079.152618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.152618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.464529 (E_RNA) where: Base-Base interactions energy: -796.339 where: short stacking energy: -318.500 Base-Backbone interact. energy: -0.007 local terms energy: -286.118898 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -96.481 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1009.171709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.171709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.744214 (E_RNA) where: Base-Base interactions energy: -718.264 where: short stacking energy: -294.363 Base-Backbone interact. energy: 2.883 local terms energy: -296.362498 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -92.030 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1337.329075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.329075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.220061 (E_RNA) where: Base-Base interactions energy: -956.695 where: short stacking energy: -389.777 Base-Backbone interact. energy: -0.828 local terms energy: -381.696607 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -121.602 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1301.947035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.947035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.811074 (E_RNA) where: Base-Base interactions energy: -928.562 where: short stacking energy: -377.370 Base-Backbone interact. energy: -0.254 local terms energy: -376.686320 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -116.308 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1282.169977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.169977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.916645 (E_RNA) where: Base-Base interactions energy: -912.260 where: short stacking energy: -387.647 Base-Backbone interact. energy: -0.468 local terms energy: -371.188521 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -115.136 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1275.899207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.899207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.140186 (E_RNA) where: Base-Base interactions energy: -919.899 where: short stacking energy: -367.408 Base-Backbone interact. energy: 0.974 local terms energy: -359.215523 where: bonds (distance) C4'-P energy: -68.414 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1213.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.800198 (E_RNA) where: Base-Base interactions energy: -848.377 where: short stacking energy: -320.806 Base-Backbone interact. energy: -1.619 local terms energy: -365.804875 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -108.414 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1143.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.142173 (E_RNA) where: Base-Base interactions energy: -824.682 where: short stacking energy: -329.062 Base-Backbone interact. energy: -1.489 local terms energy: -319.971846 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1141.214200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.869987 (E_RNA) where: Base-Base interactions energy: -818.829 where: short stacking energy: -354.537 Base-Backbone interact. energy: -0.547 local terms energy: -324.493688 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -69.902 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -105.511 Dist. restrs. and SS energy: 2.656 (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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1103.722978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.722978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.047638 (E_RNA) where: Base-Base interactions energy: -797.666 where: short stacking energy: -316.899 Base-Backbone interact. energy: 0.554 local terms energy: -309.442967 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -97.813 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1100.508819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.508819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.875488 (E_RNA) where: Base-Base interactions energy: -805.318 where: short stacking energy: -323.790 Base-Backbone interact. energy: 0.785 local terms energy: -298.342457 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -73.372 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -96.719 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1004.426789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.426789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.710809 (E_RNA) where: Base-Base interactions energy: -725.391 where: short stacking energy: -279.708 Base-Backbone interact. energy: 3.116 local terms energy: -286.436374 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1336.540660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.540660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.210734 (E_RNA) where: Base-Base interactions energy: -946.139 where: short stacking energy: -392.104 Base-Backbone interact. energy: -0.392 local terms energy: -391.679734 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -79.372 flat angles P-C4'-P energy: -59.635 tors. eta vs tors. theta energy: -116.660 Dist. restrs. and SS energy: 1.670 (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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1288.436687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.436687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.723239 (E_RNA) where: Base-Base interactions energy: -924.948 where: short stacking energy: -389.525 Base-Backbone interact. energy: -1.222 local terms energy: -365.370650 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -74.923 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -112.650 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1295.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.232887 (E_RNA) where: Base-Base interactions energy: -934.476 where: short stacking energy: -378.585 Base-Backbone interact. energy: 0.595 local terms energy: -363.351823 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -112.247 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1253.271856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.271856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.227401 (E_RNA) where: Base-Base interactions energy: -907.347 where: short stacking energy: -364.335 Base-Backbone interact. energy: -1.087 local terms energy: -348.214644 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -108.360 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1242.534283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.534283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.075605 (E_RNA) where: Base-Base interactions energy: -887.330 where: short stacking energy: -355.662 Base-Backbone interact. energy: -0.722 local terms energy: -357.023298 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -109.038 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1173.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.239728 (E_RNA) where: Base-Base interactions energy: -834.640 where: short stacking energy: -324.905 Base-Backbone interact. energy: -2.772 local terms energy: -337.828103 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -93.670 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1160.214095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.454772 (E_RNA) where: Base-Base interactions energy: -834.366 where: short stacking energy: -317.518 Base-Backbone interact. energy: -0.449 local terms energy: -328.639316 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -97.304 Dist. restrs. and SS energy: 3.241 (S_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: 461 Temperature: 1.250000 Total energy: -1150.159500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.159500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.280022 (E_RNA) where: Base-Base interactions energy: -820.637 where: short stacking energy: -340.914 Base-Backbone interact. energy: -0.193 local terms energy: -332.450041 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -104.458 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1104.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.297086 (E_RNA) where: Base-Base interactions energy: -770.372 where: short stacking energy: -314.144 Base-Backbone interact. energy: -1.520 local terms energy: -336.405128 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -74.052 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -99.255 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1013.678624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.678624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.861413 (E_RNA) where: Base-Base interactions energy: -710.602 where: short stacking energy: -285.466 Base-Backbone interact. energy: -0.276 local terms energy: -306.983253 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1329.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.092549 (E_RNA) where: Base-Base interactions energy: -940.158 where: short stacking energy: -391.826 Base-Backbone interact. energy: 0.711 local terms energy: -391.645580 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -76.014 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -120.090 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1293.224355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.224355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.787676 (E_RNA) where: Base-Base interactions energy: -902.232 where: short stacking energy: -386.711 Base-Backbone interact. energy: -2.275 local terms energy: -390.281202 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -75.582 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -118.525 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1315.022223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.022223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.913691 (E_RNA) where: Base-Base interactions energy: -929.965 where: short stacking energy: -385.272 Base-Backbone interact. energy: -1.635 local terms energy: -386.927889 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -73.038 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -116.419 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1253.091199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.091199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.780158 (E_RNA) where: Base-Base interactions energy: -909.384 where: short stacking energy: -373.439 Base-Backbone interact. energy: -0.516 local terms energy: -345.879336 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -105.890 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1209.893555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.893555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.174779 (E_RNA) where: Base-Base interactions energy: -863.414 where: short stacking energy: -338.444 Base-Backbone interact. energy: -1.835 local terms energy: -345.925780 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -102.877 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1198.844780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.844780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.544649 (E_RNA) where: Base-Base interactions energy: -874.425 where: short stacking energy: -356.154 Base-Backbone interact. energy: -0.008 local terms energy: -327.112154 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -104.578 Dist. restrs. and SS energy: 2.700 (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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1153.936305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.936305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.746500 (E_RNA) where: Base-Base interactions energy: -837.433 where: short stacking energy: -328.527 Base-Backbone interact. energy: -2.145 local terms energy: -316.169027 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1144.320324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.320324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.237969 (E_RNA) where: Base-Base interactions energy: -832.893 where: short stacking energy: -327.738 Base-Backbone interact. energy: 0.755 local terms energy: -315.100299 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -97.238 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1091.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.030094 (E_RNA) where: Base-Base interactions energy: -784.279 where: short stacking energy: -319.306 Base-Backbone interact. energy: -0.733 local terms energy: -309.018162 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1018.601163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.601163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.458865 (E_RNA) where: Base-Base interactions energy: -717.605 where: short stacking energy: -288.317 Base-Backbone interact. energy: -0.582 local terms energy: -305.272043 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1352.614310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.614310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.399314 (E_RNA) where: Base-Base interactions energy: -961.405 where: short stacking energy: -386.602 Base-Backbone interact. energy: -0.383 local terms energy: -392.611915 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -81.680 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -122.292 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1305.182525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.182525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.345798 (E_RNA) where: Base-Base interactions energy: -936.107 where: short stacking energy: -382.664 Base-Backbone interact. energy: 0.103 local terms energy: -370.341813 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -110.114 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1276.709337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.709337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.246923 (E_RNA) where: Base-Base interactions energy: -904.936 where: short stacking energy: -380.455 Base-Backbone interact. energy: -0.429 local terms energy: -372.882081 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -68.460 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -116.925 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1262.525218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.525218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.151370 (E_RNA) where: Base-Base interactions energy: -888.813 where: short stacking energy: -351.231 Base-Backbone interact. energy: -0.538 local terms energy: -375.914331 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -111.378 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1226.429259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.429259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.547718 (E_RNA) where: Base-Base interactions energy: -868.906 where: short stacking energy: -343.863 Base-Backbone interact. energy: -1.312 local terms energy: -358.329239 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -102.495 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1174.267943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.267943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.188631 (E_RNA) where: Base-Base interactions energy: -825.093 where: short stacking energy: -332.338 Base-Backbone interact. energy: 0.454 local terms energy: -350.550338 where: bonds (distance) C4'-P energy: -73.214 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -68.590 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -101.492 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1144.928293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.928293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.648016 (E_RNA) where: Base-Base interactions energy: -811.575 where: short stacking energy: -327.333 Base-Backbone interact. energy: -0.401 local terms energy: -338.671870 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: 5.720 (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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1117.150333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.150333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.726508 (E_RNA) where: Base-Base interactions energy: -804.971 where: short stacking energy: -294.458 Base-Backbone interact. energy: -0.612 local terms energy: -314.143569 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -91.525 Dist. restrs. and SS energy: 2.576 (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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1069.853164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.853164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.119592 (E_RNA) where: Base-Base interactions energy: -777.242 where: short stacking energy: -322.691 Base-Backbone interact. energy: -0.331 local terms energy: -296.852498 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -84.747 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1014.907257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.907257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.649491 (E_RNA) where: Base-Base interactions energy: -727.933 where: short stacking energy: -282.065 Base-Backbone interact. energy: -0.035 local terms energy: -295.682169 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 8.742 (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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1335.248154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.248154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.195255 (E_RNA) where: Base-Base interactions energy: -947.181 where: short stacking energy: -379.612 Base-Backbone interact. energy: -2.855 local terms energy: -387.159391 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -61.871 tors. eta vs tors. theta energy: -115.710 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1309.751677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.751677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.049189 (E_RNA) where: Base-Base interactions energy: -919.734 where: short stacking energy: -382.940 Base-Backbone interact. energy: -1.511 local terms energy: -389.804309 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -74.293 flat angles C4'-P-C4' energy: -82.695 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -116.841 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1272.038121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.038121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.519635 (E_RNA) where: Base-Base interactions energy: -883.935 where: short stacking energy: -371.806 Base-Backbone interact. energy: 0.104 local terms energy: -391.604359 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -114.826 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1262.082536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.082536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.995676 (E_RNA) where: Base-Base interactions energy: -911.877 where: short stacking energy: -379.089 Base-Backbone interact. energy: -0.603 local terms energy: -351.515963 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -112.610 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1216.797691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.797691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.823502 (E_RNA) where: Base-Base interactions energy: -866.407 where: short stacking energy: -353.535 Base-Backbone interact. energy: -0.327 local terms energy: -353.090027 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -105.472 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1175.368946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.368946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.617464 (E_RNA) where: Base-Base interactions energy: -838.012 where: short stacking energy: -337.885 Base-Backbone interact. energy: -0.295 local terms energy: -339.310556 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -105.950 Dist. restrs. and SS energy: 2.249 (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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1178.647307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.647307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.102983 (E_RNA) where: Base-Base interactions energy: -831.616 where: short stacking energy: -332.743 Base-Backbone interact. energy: -0.910 local terms energy: -347.577042 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -68.585 flat angles C4'-P-C4' energy: -77.192 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -103.777 Dist. restrs. and SS energy: 1.456 (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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1123.654530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.654530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.090061 (E_RNA) where: Base-Base interactions energy: -816.718 where: short stacking energy: -318.585 Base-Backbone interact. energy: -0.191 local terms energy: -310.180936 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -94.909 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1095.212910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.212910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.364673 (E_RNA) where: Base-Base interactions energy: -783.042 where: short stacking energy: -311.870 Base-Backbone interact. energy: -1.911 local terms energy: -313.520763 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -97.026 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1024.932215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.932215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.211199 (E_RNA) where: Base-Base interactions energy: -727.555 where: short stacking energy: -286.225 Base-Backbone interact. energy: 7.382 local terms energy: -310.038652 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 5.279 (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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1343.690970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.690970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.070621 (E_RNA) where: Base-Base interactions energy: -964.089 where: short stacking energy: -395.983 Base-Backbone interact. energy: 0.214 local terms energy: -381.195972 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -82.801 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -119.071 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1295.405931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.405931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.449311 (E_RNA) where: Base-Base interactions energy: -908.242 where: short stacking energy: -377.446 Base-Backbone interact. energy: -1.062 local terms energy: -387.145008 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -114.219 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1254.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.948813 (E_RNA) where: Base-Base interactions energy: -885.225 where: short stacking energy: -363.697 Base-Backbone interact. energy: -1.581 local terms energy: -371.431532 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -58.283 tors. eta vs tors. theta energy: -110.936 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1240.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.271436 (E_RNA) where: Base-Base interactions energy: -883.137 where: short stacking energy: -367.045 Base-Backbone interact. energy: -3.041 local terms energy: -357.093056 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -111.491 Dist. restrs. and SS energy: 2.854 (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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1232.095799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.095799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.107816 (E_RNA) where: Base-Base interactions energy: -889.652 where: short stacking energy: -348.306 Base-Backbone interact. energy: -1.331 local terms energy: -343.124989 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -108.085 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1199.867608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.867608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.520175 (E_RNA) where: Base-Base interactions energy: -848.670 where: short stacking energy: -340.879 Base-Backbone interact. energy: 1.389 local terms energy: -355.238466 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -73.958 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -104.524 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1148.785709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.785709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.847337 (E_RNA) where: Base-Base interactions energy: -829.013 where: short stacking energy: -342.833 Base-Backbone interact. energy: 0.205 local terms energy: -322.039521 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1145.757607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.757607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.432676 (E_RNA) where: Base-Base interactions energy: -817.235 where: short stacking energy: -344.112 Base-Backbone interact. energy: 3.105 local terms energy: -336.303430 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -101.076 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1080.566486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.566486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.239627 (E_RNA) where: Base-Base interactions energy: -773.598 where: short stacking energy: -314.892 Base-Backbone interact. energy: -0.533 local terms energy: -308.108377 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -91.989 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1002.836111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.836111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.982564 (E_RNA) where: Base-Base interactions energy: -740.976 where: short stacking energy: -292.214 Base-Backbone interact. energy: -1.485 local terms energy: -266.521858 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1357.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.020007 (E_RNA) where: Base-Base interactions energy: -961.835 where: short stacking energy: -401.100 Base-Backbone interact. energy: -1.547 local terms energy: -395.638480 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -59.129 tors. eta vs tors. theta energy: -120.250 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1288.563667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.563667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.838104 (E_RNA) where: Base-Base interactions energy: -912.970 where: short stacking energy: -380.957 Base-Backbone interact. energy: 0.203 local terms energy: -378.267713 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -116.391 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1268.413262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.413262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.451778 (E_RNA) where: Base-Base interactions energy: -893.997 where: short stacking energy: -374.598 Base-Backbone interact. energy: -0.892 local terms energy: -375.562049 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -86.487 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -111.116 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1240.700523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.700523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.881609 (E_RNA) where: Base-Base interactions energy: -886.403 where: short stacking energy: -357.104 Base-Backbone interact. energy: -0.495 local terms energy: -355.983742 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -81.500 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -107.614 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1242.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.422019 (E_RNA) where: Base-Base interactions energy: -874.887 where: short stacking energy: -353.147 Base-Backbone interact. energy: -1.469 local terms energy: -367.065620 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -62.546 tors. eta vs tors. theta energy: -111.234 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1194.786824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.786824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.725005 (E_RNA) where: Base-Base interactions energy: -862.557 where: short stacking energy: -356.918 Base-Backbone interact. energy: 0.052 local terms energy: -333.220126 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -98.736 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1149.591410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.591410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.970805 (E_RNA) where: Base-Base interactions energy: -825.662 where: short stacking energy: -334.423 Base-Backbone interact. energy: -0.320 local terms energy: -325.989239 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -52.622 tors. eta vs tors. theta energy: -105.144 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1108.823563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.823563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.146956 (E_RNA) where: Base-Base interactions energy: -819.587 where: short stacking energy: -319.462 Base-Backbone interact. energy: 0.090 local terms energy: -290.813130 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1083.977130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.977130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.194541 (E_RNA) where: Base-Base interactions energy: -776.088 where: short stacking energy: -312.764 Base-Backbone interact. energy: -1.938 local terms energy: -308.168798 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1030.957010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.957010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.888223 (E_RNA) where: Base-Base interactions energy: -737.010 where: short stacking energy: -283.620 Base-Backbone interact. energy: 0.720 local terms energy: -299.598313 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -82.067 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1333.331886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.331886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.497272 (E_RNA) where: Base-Base interactions energy: -959.631 where: short stacking energy: -389.980 Base-Backbone interact. energy: 0.028 local terms energy: -375.894877 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -68.225 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -118.361 Dist. restrs. and SS energy: 2.165 (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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1293.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.790392 (E_RNA) where: Base-Base interactions energy: -916.147 where: short stacking energy: -377.912 Base-Backbone interact. energy: 0.369 local terms energy: -379.012092 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -73.926 flat angles C4'-P-C4' energy: -75.798 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1253.494207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.494207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.065984 (E_RNA) where: Base-Base interactions energy: -891.737 where: short stacking energy: -366.622 Base-Backbone interact. energy: -0.763 local terms energy: -362.566295 where: bonds (distance) C4'-P energy: -72.114 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -72.818 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -107.657 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: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1257.405801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.405801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.362211 (E_RNA) where: Base-Base interactions energy: -905.062 where: short stacking energy: -361.816 Base-Backbone interact. energy: -1.580 local terms energy: -352.720645 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -104.213 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1201.486405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.486405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.266954 (E_RNA) where: Base-Base interactions energy: -853.634 where: short stacking energy: -344.079 Base-Backbone interact. energy: 0.314 local terms energy: -348.946781 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -105.809 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1212.589533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.292609 (E_RNA) where: Base-Base interactions energy: -863.918 where: short stacking energy: -362.851 Base-Backbone interact. energy: -0.416 local terms energy: -350.639708 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -107.368 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1144.041113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.041113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.792556 (E_RNA) where: Base-Base interactions energy: -801.640 where: short stacking energy: -345.172 Base-Backbone interact. energy: -0.161 local terms energy: -343.991247 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -105.682 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1122.247191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.247191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.789539 (E_RNA) where: Base-Base interactions energy: -805.185 where: short stacking energy: -320.304 Base-Backbone interact. energy: -0.333 local terms energy: -320.270978 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -99.941 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1086.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.768127 (E_RNA) where: Base-Base interactions energy: -791.789 where: short stacking energy: -309.688 Base-Backbone interact. energy: 0.359 local terms energy: -297.338027 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1045.246166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.246166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.373973 (E_RNA) where: Base-Base interactions energy: -769.788 where: short stacking energy: -316.016 Base-Backbone interact. energy: 1.163 local terms energy: -280.749202 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1329.871526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.871526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.942560 (E_RNA) where: Base-Base interactions energy: -937.452 where: short stacking energy: -379.229 Base-Backbone interact. energy: -0.671 local terms energy: -393.819178 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -77.120 flat angles P-C4'-P energy: -59.786 tors. eta vs tors. theta energy: -122.835 Dist. restrs. and SS energy: 2.071 (S_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: 468 Temperature: 0.950000 Total energy: -1309.913870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.913870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.374286 (E_RNA) where: Base-Base interactions energy: -934.101 where: short stacking energy: -372.192 Base-Backbone interact. energy: -0.264 local terms energy: -377.008823 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -71.314 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -52.474 tors. eta vs tors. theta energy: -112.178 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1283.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.194568 (E_RNA) where: Base-Base interactions energy: -907.668 where: short stacking energy: -369.451 Base-Backbone interact. energy: -0.951 local terms energy: -376.590651 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -79.822 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -113.927 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1237.264971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.440241 (E_RNA) where: Base-Base interactions energy: -875.099 where: short stacking energy: -352.670 Base-Backbone interact. energy: 0.410 local terms energy: -364.751302 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1249.981581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.981581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.008118 (E_RNA) where: Base-Base interactions energy: -893.446 where: short stacking energy: -353.893 Base-Backbone interact. energy: -1.432 local terms energy: -357.129623 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -78.907 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -112.155 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1196.291770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.291770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.754147 (E_RNA) where: Base-Base interactions energy: -866.568 where: short stacking energy: -345.475 Base-Backbone interact. energy: 0.007 local terms energy: -333.192783 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -108.267 Dist. restrs. and SS energy: 3.462 (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: 468 Temperature: 1.200000 Total energy: -1159.633515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.728787 (E_RNA) where: Base-Base interactions energy: -824.530 where: short stacking energy: -347.494 Base-Backbone interact. energy: -1.184 local terms energy: -336.014744 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -107.457 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1145.563832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.214396 (E_RNA) where: Base-Base interactions energy: -811.384 where: short stacking energy: -331.172 Base-Backbone interact. energy: -1.124 local terms energy: -335.705896 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -108.792 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1074.937986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.937986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.701415 (E_RNA) where: Base-Base interactions energy: -785.692 where: short stacking energy: -287.553 Base-Backbone interact. energy: -1.235 local terms energy: -290.773795 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -84.500 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1027.061328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.061328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.472622 (E_RNA) where: Base-Base interactions energy: -752.270 where: short stacking energy: -292.235 Base-Backbone interact. energy: -1.233 local terms energy: -277.969599 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1336.647595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.647595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.796346 (E_RNA) where: Base-Base interactions energy: -950.060 where: short stacking energy: -396.808 Base-Backbone interact. energy: -0.791 local terms energy: -387.945937 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -115.811 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1305.182693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.182693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.722432 (E_RNA) where: Base-Base interactions energy: -936.257 where: short stacking energy: -383.793 Base-Backbone interact. energy: -0.591 local terms energy: -369.874751 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -120.224 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1269.572814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.572814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.515844 (E_RNA) where: Base-Base interactions energy: -904.243 where: short stacking energy: -370.783 Base-Backbone interact. energy: -0.412 local terms energy: -366.861270 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -114.151 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1252.804858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.804858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.397673 (E_RNA) where: Base-Base interactions energy: -884.537 where: short stacking energy: -350.374 Base-Backbone interact. energy: -0.656 local terms energy: -371.038342 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -105.943 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1231.970255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.970255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.915810 (E_RNA) where: Base-Base interactions energy: -881.288 where: short stacking energy: -368.453 Base-Backbone interact. energy: -0.472 local terms energy: -351.155561 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -109.387 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1196.616781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.616781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.437735 (E_RNA) where: Base-Base interactions energy: -867.392 where: short stacking energy: -339.889 Base-Backbone interact. energy: -1.987 local terms energy: -329.058632 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -98.977 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1144.497463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.497463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.200825 (E_RNA) where: Base-Base interactions energy: -838.519 where: short stacking energy: -335.946 Base-Backbone interact. energy: -2.016 local terms energy: -306.665456 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -103.276 Dist. restrs. and SS energy: 2.703 (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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1103.360577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.360577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.568973 (E_RNA) where: Base-Base interactions energy: -788.744 where: short stacking energy: -305.935 Base-Backbone interact. energy: -0.385 local terms energy: -316.439699 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -94.733 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1129.007285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.007285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.301942 (E_RNA) where: Base-Base interactions energy: -805.664 where: short stacking energy: -316.428 Base-Backbone interact. energy: -0.624 local terms energy: -325.013502 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -73.860 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1025.054510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.054510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.438675 (E_RNA) where: Base-Base interactions energy: -761.499 where: short stacking energy: -297.278 Base-Backbone interact. energy: -1.947 local terms energy: -264.992502 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1339.814098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.814098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.716741 (E_RNA) where: Base-Base interactions energy: -959.209 where: short stacking energy: -395.442 Base-Backbone interact. energy: -0.514 local terms energy: -381.993314 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -77.303 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -117.152 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1328.235425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.235425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.020642 (E_RNA) where: Base-Base interactions energy: -924.969 where: short stacking energy: -384.668 Base-Backbone interact. energy: -2.233 local terms energy: -402.818565 where: bonds (distance) C4'-P energy: -80.042 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -120.325 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1265.979825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.979825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.239755 (E_RNA) where: Base-Base interactions energy: -907.817 where: short stacking energy: -376.719 Base-Backbone interact. energy: -1.491 local terms energy: -358.931326 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -110.691 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1254.305627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.305627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.147052 (E_RNA) where: Base-Base interactions energy: -874.999 where: short stacking energy: -360.600 Base-Backbone interact. energy: -0.257 local terms energy: -380.891149 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -61.569 tors. eta vs tors. theta energy: -111.263 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1222.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.220572 (E_RNA) where: Base-Base interactions energy: -877.394 where: short stacking energy: -333.729 Base-Backbone interact. energy: -1.887 local terms energy: -344.939362 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -98.308 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1216.526242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.526242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.991562 (E_RNA) where: Base-Base interactions energy: -863.531 where: short stacking energy: -351.584 Base-Backbone interact. energy: -1.146 local terms energy: -353.314303 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -110.622 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1160.833372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.833372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.116441 (E_RNA) where: Base-Base interactions energy: -827.953 where: short stacking energy: -335.683 Base-Backbone interact. energy: -1.042 local terms energy: -333.121952 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -101.617 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1109.031917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.031917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.368230 (E_RNA) where: Base-Base interactions energy: -795.424 where: short stacking energy: -304.317 Base-Backbone interact. energy: 0.507 local terms energy: -316.450897 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -62.732 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -88.386 Dist. restrs. and SS energy: 2.336 (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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1125.059914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.059914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.439216 (E_RNA) where: Base-Base interactions energy: -811.906 where: short stacking energy: -313.067 Base-Backbone interact. energy: -0.562 local terms energy: -313.971161 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -97.110 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1013.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.828859 (E_RNA) where: Base-Base interactions energy: -727.994 where: short stacking energy: -296.350 Base-Backbone interact. energy: -1.856 local terms energy: -288.978120 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 5.485 (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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1336.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.859257 (E_RNA) where: Base-Base interactions energy: -941.394 where: short stacking energy: -396.109 Base-Backbone interact. energy: -2.073 local terms energy: -395.391968 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -64.061 tors. eta vs tors. theta energy: -122.190 Dist. restrs. and SS energy: 2.406 (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: 471 Temperature: 0.950000 Total energy: -1300.984937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.984937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.804285 (E_RNA) where: Base-Base interactions energy: -925.435 where: short stacking energy: -377.369 Base-Backbone interact. energy: -0.904 local terms energy: -376.465301 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -111.440 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1281.195919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.195919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.619665 (E_RNA) where: Base-Base interactions energy: -901.821 where: short stacking energy: -362.509 Base-Backbone interact. energy: -1.067 local terms energy: -379.731533 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -79.992 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -115.667 Dist. restrs. and SS energy: 1.424 (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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1236.066968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.066968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.485194 (E_RNA) where: Base-Base interactions energy: -890.440 where: short stacking energy: -361.562 Base-Backbone interact. energy: -2.091 local terms energy: -345.953492 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -102.070 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1235.106445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.106445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.277764 (E_RNA) where: Base-Base interactions energy: -894.057 where: short stacking energy: -366.116 Base-Backbone interact. energy: -0.347 local terms energy: -341.874246 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -73.330 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -104.159 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: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1200.713239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.713239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.118158 (E_RNA) where: Base-Base interactions energy: -847.355 where: short stacking energy: -333.642 Base-Backbone interact. energy: -0.506 local terms energy: -355.256692 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -98.250 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1163.158064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.158064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.161273 (E_RNA) where: Base-Base interactions energy: -824.619 where: short stacking energy: -345.826 Base-Backbone interact. energy: -1.678 local terms energy: -337.946263 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -104.016 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1148.865557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.770766 (E_RNA) where: Base-Base interactions energy: -833.844 where: short stacking energy: -317.728 Base-Backbone interact. energy: -0.858 local terms energy: -317.068364 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1103.005835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.005835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.566373 (E_RNA) where: Base-Base interactions energy: -767.578 where: short stacking energy: -306.474 Base-Backbone interact. energy: -0.712 local terms energy: -338.277048 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -93.900 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1030.302987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.302987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.387457 (E_RNA) where: Base-Base interactions energy: -744.715 where: short stacking energy: -278.456 Base-Backbone interact. energy: 3.736 local terms energy: -293.408971 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1345.423480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.423480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.013812 (E_RNA) where: Base-Base interactions energy: -945.287 where: short stacking energy: -396.647 Base-Backbone interact. energy: -1.268 local terms energy: -401.458111 where: bonds (distance) C4'-P energy: -70.725 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -124.073 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1319.632075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.632075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.636944 (E_RNA) where: Base-Base interactions energy: -947.692 where: short stacking energy: -387.994 Base-Backbone interact. energy: -1.109 local terms energy: -373.077898 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -73.558 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -118.070 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1283.317760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.317760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.525085 (E_RNA) where: Base-Base interactions energy: -921.050 where: short stacking energy: -379.358 Base-Backbone interact. energy: -0.212 local terms energy: -364.262484 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -117.769 Dist. restrs. and SS energy: 2.207 (S_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: 472 Temperature: 1.050000 Total energy: -1235.618706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.618706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.460069 (E_RNA) where: Base-Base interactions energy: -902.105 where: short stacking energy: -355.853 Base-Backbone interact. energy: -0.549 local terms energy: -334.805638 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -69.602 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -99.423 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1221.491872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.491872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.721916 (E_RNA) where: Base-Base interactions energy: -865.921 where: short stacking energy: -355.521 Base-Backbone interact. energy: -0.692 local terms energy: -357.108884 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -106.650 Dist. restrs. and SS energy: 2.230 (S_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: 472 Temperature: 1.150000 Total energy: -1195.473889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.473889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.117779 (E_RNA) where: Base-Base interactions energy: -848.595 where: short stacking energy: -347.884 Base-Backbone interact. energy: 1.041 local terms energy: -350.564217 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -108.429 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1162.882721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.882721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.359055 (E_RNA) where: Base-Base interactions energy: -843.938 where: short stacking energy: -319.090 Base-Backbone interact. energy: -1.183 local terms energy: -321.238514 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: 3.476 (S_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: 472 Temperature: 1.250000 Total energy: -1108.276848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.276848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.002379 (E_RNA) where: Base-Base interactions energy: -800.828 where: short stacking energy: -317.562 Base-Backbone interact. energy: -0.009 local terms energy: -311.125849 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1054.279261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.279261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.615166 (E_RNA) where: Base-Base interactions energy: -763.396 where: short stacking energy: -299.381 Base-Backbone interact. energy: 1.129 local terms energy: -296.347973 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -84.893 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: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1107.478247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.478247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.717852 (E_RNA) where: Base-Base interactions energy: -791.871 where: short stacking energy: -325.257 Base-Backbone interact. energy: 0.003 local terms energy: -318.849550 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -97.408 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1343.682826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.682826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.705369 (E_RNA) where: Base-Base interactions energy: -945.325 where: short stacking energy: -382.497 Base-Backbone interact. energy: -0.439 local terms energy: -398.941171 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -69.338 flat angles C4'-P-C4' energy: -84.866 flat angles P-C4'-P energy: -63.131 tors. eta vs tors. theta energy: -119.046 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1293.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.025086 (E_RNA) where: Base-Base interactions energy: -933.260 where: short stacking energy: -375.313 Base-Backbone interact. energy: 0.858 local terms energy: -362.623523 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -106.666 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1267.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.988281 (E_RNA) where: Base-Base interactions energy: -912.237 where: short stacking energy: -375.289 Base-Backbone interact. energy: -0.371 local terms energy: -358.380075 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -55.748 tors. eta vs tors. theta energy: -113.294 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1247.880812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.880812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.324427 (E_RNA) where: Base-Base interactions energy: -894.984 where: short stacking energy: -369.842 Base-Backbone interact. energy: -0.370 local terms energy: -353.969985 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -77.677 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -111.982 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1212.395326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.395326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.859605 (E_RNA) where: Base-Base interactions energy: -859.220 where: short stacking energy: -351.160 Base-Backbone interact. energy: -0.356 local terms energy: -355.697884 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -109.888 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1204.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.419518 (E_RNA) where: Base-Base interactions energy: -873.003 where: short stacking energy: -363.756 Base-Backbone interact. energy: -0.340 local terms energy: -334.076263 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -104.177 Dist. restrs. and SS energy: 2.698 (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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1199.240231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.240231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.579799 (E_RNA) where: Base-Base interactions energy: -873.486 where: short stacking energy: -343.477 Base-Backbone interact. energy: 2.393 local terms energy: -330.493082 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -75.042 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -101.401 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1068.017566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.017566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.354162 (E_RNA) where: Base-Base interactions energy: -772.059 where: short stacking energy: -303.973 Base-Backbone interact. energy: 0.323 local terms energy: -301.618097 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1095.562308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.562308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.137555 (E_RNA) where: Base-Base interactions energy: -789.556 where: short stacking energy: -313.910 Base-Backbone interact. energy: -0.837 local terms energy: -308.005546 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1064.104894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.104894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.739977 (E_RNA) where: Base-Base interactions energy: -780.431 where: short stacking energy: -327.270 Base-Backbone interact. energy: 0.873 local terms energy: -287.181038 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -90.486 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1347.472793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.472793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.240658 (E_RNA) where: Base-Base interactions energy: -944.474 where: short stacking energy: -388.444 Base-Backbone interact. energy: -0.536 local terms energy: -404.230761 where: bonds (distance) C4'-P energy: -78.797 bonds (distance) P-C4' energy: -67.860 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -126.499 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1312.799169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.698828 (E_RNA) where: Base-Base interactions energy: -940.637 where: short stacking energy: -381.187 Base-Backbone interact. energy: -0.801 local terms energy: -373.581668 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -116.362 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1253.353426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.353426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.843579 (E_RNA) where: Base-Base interactions energy: -886.813 where: short stacking energy: -372.532 Base-Backbone interact. energy: -0.993 local terms energy: -367.036992 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -85.746 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -103.380 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1264.756624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.756624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.968303 (E_RNA) where: Base-Base interactions energy: -903.311 where: short stacking energy: -364.512 Base-Backbone interact. energy: -0.717 local terms energy: -361.940176 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -60.136 tors. eta vs tors. theta energy: -113.492 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1202.758649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.758649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.411351 (E_RNA) where: Base-Base interactions energy: -861.944 where: short stacking energy: -351.195 Base-Backbone interact. energy: 0.272 local terms energy: -344.739066 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -73.656 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -105.361 Dist. restrs. and SS energy: 3.653 (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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1165.235464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.235464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.327658 (E_RNA) where: Base-Base interactions energy: -851.135 where: short stacking energy: -340.272 Base-Backbone interact. energy: -0.503 local terms energy: -316.688927 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -94.582 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1154.660720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.660720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.898896 (E_RNA) where: Base-Base interactions energy: -823.200 where: short stacking energy: -317.929 Base-Backbone interact. energy: -1.491 local terms energy: -335.515379 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -98.859 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1085.611031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.611031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.632265 (E_RNA) where: Base-Base interactions energy: -777.908 where: short stacking energy: -306.248 Base-Backbone interact. energy: 0.215 local terms energy: -312.939482 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: 5.021 (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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1095.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.164394 (E_RNA) where: Base-Base interactions energy: -790.898 where: short stacking energy: -318.737 Base-Backbone interact. energy: -1.183 local terms energy: -305.083063 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -93.842 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1023.362100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.362100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.223415 (E_RNA) where: Base-Base interactions energy: -736.873 where: short stacking energy: -291.645 Base-Backbone interact. energy: -2.080 local terms energy: -289.270485 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -89.135 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1347.597707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.597707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.816676 (E_RNA) where: Base-Base interactions energy: -951.673 where: short stacking energy: -393.951 Base-Backbone interact. energy: -0.092 local terms energy: -398.051230 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -79.527 flat angles P-C4'-P energy: -58.422 tors. eta vs tors. theta energy: -125.571 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: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1302.632993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.632993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.089610 (E_RNA) where: Base-Base interactions energy: -943.531 where: short stacking energy: -395.159 Base-Backbone interact. energy: -1.123 local terms energy: -359.436168 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -116.095 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1261.377286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.377286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.921532 (E_RNA) where: Base-Base interactions energy: -884.556 where: short stacking energy: -382.595 Base-Backbone interact. energy: -1.874 local terms energy: -377.490794 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -116.546 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1241.244731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.244731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.890928 (E_RNA) where: Base-Base interactions energy: -885.811 where: short stacking energy: -361.977 Base-Backbone interact. energy: -0.749 local terms energy: -356.330656 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -74.894 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -110.995 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1242.924506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.924506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.011798 (E_RNA) where: Base-Base interactions energy: -895.759 where: short stacking energy: -372.621 Base-Backbone interact. energy: -0.017 local terms energy: -348.235868 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -110.851 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1218.630136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.630136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.564513 (E_RNA) where: Base-Base interactions energy: -881.702 where: short stacking energy: -350.903 Base-Backbone interact. energy: -0.319 local terms energy: -340.063705 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -106.068 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1161.613098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.613098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.009623 (E_RNA) where: Base-Base interactions energy: -843.976 where: short stacking energy: -337.305 Base-Backbone interact. energy: 1.177 local terms energy: -321.210012 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -93.229 Dist. restrs. and SS energy: 2.397 (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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1133.967344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.967344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.354021 (E_RNA) where: Base-Base interactions energy: -806.190 where: short stacking energy: -331.148 Base-Backbone interact. energy: -1.436 local terms energy: -328.727663 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 2.387 (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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1042.630146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.630146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.885981 (E_RNA) where: Base-Base interactions energy: -752.168 where: short stacking energy: -299.509 Base-Backbone interact. energy: -3.328 local terms energy: -289.389820 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -84.661 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1039.959683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.959683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.543204 (E_RNA) where: Base-Base interactions energy: -742.286 where: short stacking energy: -285.516 Base-Backbone interact. energy: -1.344 local terms energy: -297.913661 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -78.948 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1336.259357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.259357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.357571 (E_RNA) where: Base-Base interactions energy: -935.117 where: short stacking energy: -387.303 Base-Backbone interact. energy: 1.205 local terms energy: -403.445498 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -57.343 tors. eta vs tors. theta energy: -122.770 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1291.911870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.911870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.907899 (E_RNA) where: Base-Base interactions energy: -932.073 where: short stacking energy: -391.736 Base-Backbone interact. energy: -0.521 local terms energy: -362.313572 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -77.979 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -115.945 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1247.499996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.499996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.640808 (E_RNA) where: Base-Base interactions energy: -896.699 where: short stacking energy: -365.672 Base-Backbone interact. energy: -1.955 local terms energy: -350.986924 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -81.258 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -107.337 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1236.374137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.374137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.275924 (E_RNA) where: Base-Base interactions energy: -874.199 where: short stacking energy: -346.645 Base-Backbone interact. energy: 2.260 local terms energy: -368.444019 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -77.272 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -111.465 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1265.857804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.857804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.784266 (E_RNA) where: Base-Base interactions energy: -915.084 where: short stacking energy: -369.998 Base-Backbone interact. energy: -0.632 local terms energy: -352.067857 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -110.436 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1176.320566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.320566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.292630 (E_RNA) where: Base-Base interactions energy: -847.491 where: short stacking energy: -326.838 Base-Backbone interact. energy: 0.077 local terms energy: -333.621001 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -77.104 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -97.691 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1149.187394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.187394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.128478 (E_RNA) where: Base-Base interactions energy: -829.937 where: short stacking energy: -332.408 Base-Backbone interact. energy: -0.177 local terms energy: -321.014410 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1108.916773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.916773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.756804 (E_RNA) where: Base-Base interactions energy: -799.734 where: short stacking energy: -319.339 Base-Backbone interact. energy: -0.363 local terms energy: -310.659847 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1027.276211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.276211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.393264 (E_RNA) where: Base-Base interactions energy: -724.646 where: short stacking energy: -281.247 Base-Backbone interact. energy: 1.460 local terms energy: -306.207871 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -73.715 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1080.754634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.754634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.391872 (E_RNA) where: Base-Base interactions energy: -771.354 where: short stacking energy: -298.493 Base-Backbone interact. energy: -2.284 local terms energy: -309.753659 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -66.696 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1337.023995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.023995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.200997 (E_RNA) where: Base-Base interactions energy: -949.699 where: short stacking energy: -383.805 Base-Backbone interact. energy: -0.406 local terms energy: -389.095628 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -73.513 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -112.120 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1297.150687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.150687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.675779 (E_RNA) where: Base-Base interactions energy: -923.532 where: short stacking energy: -361.684 Base-Backbone interact. energy: 2.024 local terms energy: -377.168022 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -110.175 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1255.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.440016 (E_RNA) where: Base-Base interactions energy: -888.351 where: short stacking energy: -356.435 Base-Backbone interact. energy: -1.937 local terms energy: -367.151700 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -78.904 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -105.659 Dist. restrs. and SS energy: 1.896 (S_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: 477 Temperature: 1.050000 Total energy: -1243.455467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.455467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.688812 (E_RNA) where: Base-Base interactions energy: -875.819 where: short stacking energy: -361.032 Base-Backbone interact. energy: -0.618 local terms energy: -370.708576 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -110.464 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1247.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.899950 (E_RNA) where: Base-Base interactions energy: -889.054 where: short stacking energy: -358.860 Base-Backbone interact. energy: -0.213 local terms energy: -360.632516 where: bonds (distance) C4'-P energy: -71.273 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -110.581 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1179.171262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.171262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.899613 (E_RNA) where: Base-Base interactions energy: -849.090 where: short stacking energy: -349.068 Base-Backbone interact. energy: -2.729 local terms energy: -329.080608 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -97.685 Dist. restrs. and SS energy: 1.728 (S_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: 477 Temperature: 1.200000 Total energy: -1181.025026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.025026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.054526 (E_RNA) where: Base-Base interactions energy: -866.036 where: short stacking energy: -331.689 Base-Backbone interact. energy: -1.123 local terms energy: -315.001170 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -101.966 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1101.608931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.608931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.604769 (E_RNA) where: Base-Base interactions energy: -790.414 where: short stacking energy: -324.000 Base-Backbone interact. energy: -0.315 local terms energy: -314.376075 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -101.023 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1093.187194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.187194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.581157 (E_RNA) where: Base-Base interactions energy: -781.317 where: short stacking energy: -319.212 Base-Backbone interact. energy: 0.887 local terms energy: -314.151311 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -89.011 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1084.297746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.297746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.890443 (E_RNA) where: Base-Base interactions energy: -772.427 where: short stacking energy: -309.308 Base-Backbone interact. energy: -0.286 local terms energy: -316.177809 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -87.478 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1320.636333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.636333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.431603 (E_RNA) where: Base-Base interactions energy: -935.858 where: short stacking energy: -393.919 Base-Backbone interact. energy: -0.947 local terms energy: -385.627298 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -75.382 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -112.354 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1308.392239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.505503 (E_RNA) where: Base-Base interactions energy: -929.552 where: short stacking energy: -378.023 Base-Backbone interact. energy: -1.871 local terms energy: -378.082275 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -64.650 tors. eta vs tors. theta energy: -114.491 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1284.076179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.076179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.275262 (E_RNA) where: Base-Base interactions energy: -906.557 where: short stacking energy: -388.517 Base-Backbone interact. energy: -1.112 local terms energy: -378.606325 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -116.707 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1252.402610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.402610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.136635 (E_RNA) where: Base-Base interactions energy: -895.992 where: short stacking energy: -369.344 Base-Backbone interact. energy: 2.125 local terms energy: -361.269362 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -68.883 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -106.282 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1237.374977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.374977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.835742 (E_RNA) where: Base-Base interactions energy: -880.310 where: short stacking energy: -358.090 Base-Backbone interact. energy: -1.166 local terms energy: -358.359575 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -72.703 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -107.716 Dist. restrs. and SS energy: 2.461 (S_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: 478 Temperature: 1.150000 Total energy: -1177.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.512227 (E_RNA) where: Base-Base interactions energy: -844.699 where: short stacking energy: -348.600 Base-Backbone interact. energy: -0.364 local terms energy: -335.448873 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -93.812 Dist. restrs. and SS energy: 2.515 (S_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: 478 Temperature: 1.200000 Total energy: -1147.598628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.598628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.312954 (E_RNA) where: Base-Base interactions energy: -820.247 where: short stacking energy: -328.161 Base-Backbone interact. energy: -0.859 local terms energy: -329.206207 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: 2.714 (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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1135.961890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.961890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.051834 (E_RNA) where: Base-Base interactions energy: -809.213 where: short stacking energy: -325.070 Base-Backbone interact. energy: -0.106 local terms energy: -328.828327 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -98.424 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1078.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.543299 (E_RNA) where: Base-Base interactions energy: -779.230 where: short stacking energy: -319.066 Base-Backbone interact. energy: 0.630 local terms energy: -302.942693 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -99.060 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1054.605719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.605719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.154485 (E_RNA) where: Base-Base interactions energy: -778.801 where: short stacking energy: -312.217 Base-Backbone interact. energy: 3.520 local terms energy: -282.873426 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -88.950 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1340.261974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.261974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.307232 (E_RNA) where: Base-Base interactions energy: -939.743 where: short stacking energy: -385.726 Base-Backbone interact. energy: -1.013 local terms energy: -402.551408 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -79.819 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -122.897 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1320.737952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.737952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.419542 (E_RNA) where: Base-Base interactions energy: -924.906 where: short stacking energy: -389.818 Base-Backbone interact. energy: 0.532 local terms energy: -397.045335 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -80.524 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -117.438 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1276.138815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.138815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.569823 (E_RNA) where: Base-Base interactions energy: -904.931 where: short stacking energy: -384.986 Base-Backbone interact. energy: -1.307 local terms energy: -372.332344 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -75.669 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -112.609 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: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1240.300666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.300666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.861918 (E_RNA) where: Base-Base interactions energy: -883.975 where: short stacking energy: -364.248 Base-Backbone interact. energy: 0.189 local terms energy: -358.075591 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -81.074 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -108.070 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1263.526216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.526216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.826761 (E_RNA) where: Base-Base interactions energy: -902.315 where: short stacking energy: -358.138 Base-Backbone interact. energy: 0.847 local terms energy: -364.358531 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -107.157 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1200.264850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.264850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.529770 (E_RNA) where: Base-Base interactions energy: -853.827 where: short stacking energy: -344.314 Base-Backbone interact. energy: -1.302 local terms energy: -347.400883 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -103.581 Dist. restrs. and SS energy: 2.265 (S_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: 479 Temperature: 1.200000 Total energy: -1157.155675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.155675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.321336 (E_RNA) where: Base-Base interactions energy: -833.187 where: short stacking energy: -340.417 Base-Backbone interact. energy: -0.713 local terms energy: -325.421721 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -101.992 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1112.985728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.985728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.603981 (E_RNA) where: Base-Base interactions energy: -790.577 where: short stacking energy: -320.643 Base-Backbone interact. energy: -1.309 local terms energy: -324.532212 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -95.678 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1078.741673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.741673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.078795 (E_RNA) where: Base-Base interactions energy: -776.705 where: short stacking energy: -309.851 Base-Backbone interact. energy: -0.388 local terms energy: -303.985227 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -93.081 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1022.907279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.907279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.372784 (E_RNA) where: Base-Base interactions energy: -746.690 where: short stacking energy: -290.883 Base-Backbone interact. energy: -0.726 local terms energy: -277.956580 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -84.694 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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1345.482260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.482260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.340206 (E_RNA) where: Base-Base interactions energy: -960.213 where: short stacking energy: -391.902 Base-Backbone interact. energy: -0.824 local terms energy: -386.302894 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -124.166 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1345.680650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.680650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.483357 (E_RNA) where: Base-Base interactions energy: -953.102 where: short stacking energy: -387.963 Base-Backbone interact. energy: -0.376 local terms energy: -394.005705 where: bonds (distance) C4'-P energy: -67.736 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -57.073 tors. eta vs tors. theta energy: -126.641 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1259.642848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.642848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.982803 (E_RNA) where: Base-Base interactions energy: -888.174 where: short stacking energy: -360.653 Base-Backbone interact. energy: 0.033 local terms energy: -372.841510 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -77.272 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -107.489 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1258.310025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.310025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.317297 (E_RNA) where: Base-Base interactions energy: -883.264 where: short stacking energy: -361.834 Base-Backbone interact. energy: -1.139 local terms energy: -375.913917 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -71.581 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -114.336 Dist. restrs. and SS energy: 2.007 (S_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: 480 Temperature: 1.100000 Total energy: -1247.387014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.387014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.438048 (E_RNA) where: Base-Base interactions energy: -886.627 where: short stacking energy: -352.127 Base-Backbone interact. energy: 1.479 local terms energy: -365.289667 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -79.307 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -109.633 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1194.132896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.132896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.751541 (E_RNA) where: Base-Base interactions energy: -853.875 where: short stacking energy: -338.910 Base-Backbone interact. energy: -1.003 local terms energy: -341.873795 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -73.504 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -94.882 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1160.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.314372 (E_RNA) where: Base-Base interactions energy: -818.954 where: short stacking energy: -330.035 Base-Backbone interact. energy: 3.077 local terms energy: -346.437068 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -106.405 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1099.314106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.314106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.458776 (E_RNA) where: Base-Base interactions energy: -792.706 where: short stacking energy: -324.197 Base-Backbone interact. energy: -0.249 local terms energy: -309.503710 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -97.774 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1114.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.142593 (E_RNA) where: Base-Base interactions energy: -828.141 where: short stacking energy: -350.569 Base-Backbone interact. energy: 0.141 local terms energy: -287.142811 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -99.897 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1040.784114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.784114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.357779 (E_RNA) where: Base-Base interactions energy: -759.138 where: short stacking energy: -295.929 Base-Backbone interact. energy: 2.606 local terms energy: -288.825434 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -80.685 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: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1350.465760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.465760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.043662 (E_RNA) where: Base-Base interactions energy: -950.868 where: short stacking energy: -396.799 Base-Backbone interact. energy: -0.470 local terms energy: -400.818063 where: bonds (distance) C4'-P energy: -71.015 bonds (distance) P-C4' energy: -74.717 flat angles C4'-P-C4' energy: -78.935 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -119.158 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1319.155156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.155156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.050491 (E_RNA) where: Base-Base interactions energy: -932.222 where: short stacking energy: -366.878 Base-Backbone interact. energy: -0.226 local terms energy: -388.602815 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -74.352 flat angles C4'-P-C4' energy: -78.129 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -113.062 Dist. restrs. and SS energy: 1.895 (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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1259.700036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.700036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.487681 (E_RNA) where: Base-Base interactions energy: -892.831 where: short stacking energy: -361.955 Base-Backbone interact. energy: -0.677 local terms energy: -367.979592 where: bonds (distance) C4'-P energy: -63.953 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -106.285 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1225.121848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.121848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.730298 (E_RNA) where: Base-Base interactions energy: -863.083 where: short stacking energy: -359.315 Base-Backbone interact. energy: -1.298 local terms energy: -362.699715 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -106.846 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1236.419488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.419488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.651298 (E_RNA) where: Base-Base interactions energy: -892.819 where: short stacking energy: -361.184 Base-Backbone interact. energy: -0.940 local terms energy: -344.892681 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -113.195 Dist. restrs. and SS energy: 2.232 (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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1185.641421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.641421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.459685 (E_RNA) where: Base-Base interactions energy: -862.944 where: short stacking energy: -340.537 Base-Backbone interact. energy: -0.320 local terms energy: -324.195370 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 1.818 (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: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1160.813828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.813828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.822833 (E_RNA) where: Base-Base interactions energy: -832.657 where: short stacking energy: -346.156 Base-Backbone interact. energy: -1.082 local terms energy: -330.296045 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -100.762 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1129.666996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.666996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.841023 (E_RNA) where: Base-Base interactions energy: -821.227 where: short stacking energy: -331.509 Base-Backbone interact. energy: 1.172 local terms energy: -312.622587 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -98.186 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1099.953707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.953707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.664663 (E_RNA) where: Base-Base interactions energy: -787.133 where: short stacking energy: -329.898 Base-Backbone interact. energy: -0.281 local terms energy: -316.251259 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -75.317 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -100.931 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1031.036161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.036161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.704945 (E_RNA) where: Base-Base interactions energy: -741.058 where: short stacking energy: -281.743 Base-Backbone interact. energy: 0.073 local terms energy: -293.719568 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -84.254 Dist. restrs. and SS energy: 3.669 (S_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: 482 Temperature: 0.900000 Total energy: -1371.505616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.505616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.177248 (E_RNA) where: Base-Base interactions energy: -976.087 where: short stacking energy: -391.696 Base-Backbone interact. energy: -3.728 local terms energy: -393.361908 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -120.962 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1329.764458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.764458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.267436 (E_RNA) where: Base-Base interactions energy: -954.000 where: short stacking energy: -386.234 Base-Backbone interact. energy: -2.499 local terms energy: -374.768665 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -111.826 Dist. restrs. and SS energy: 1.503 (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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1251.299126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.299126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.338160 (E_RNA) where: Base-Base interactions energy: -887.062 where: short stacking energy: -369.283 Base-Backbone interact. energy: -1.036 local terms energy: -365.239216 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -112.291 Dist. restrs. and SS energy: 2.039 (S_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: -1232.414335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.414335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.050071 (E_RNA) where: Base-Base interactions energy: -876.252 where: short stacking energy: -367.941 Base-Backbone interact. energy: -0.075 local terms energy: -358.723724 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -53.791 tors. eta vs tors. theta energy: -109.099 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1209.655985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.152785 (E_RNA) where: Base-Base interactions energy: -861.116 where: short stacking energy: -352.251 Base-Backbone interact. energy: -0.088 local terms energy: -350.948793 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -105.060 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1221.053086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.053086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.321147 (E_RNA) where: Base-Base interactions energy: -875.223 where: short stacking energy: -358.268 Base-Backbone interact. energy: -0.096 local terms energy: -349.002176 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -111.461 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1170.854035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.854035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.820400 (E_RNA) where: Base-Base interactions energy: -837.518 where: short stacking energy: -343.321 Base-Backbone interact. energy: 1.830 local terms energy: -339.703515 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -99.854 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1129.292650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.292650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.927952 (E_RNA) where: Base-Base interactions energy: -799.669 where: short stacking energy: -319.887 Base-Backbone interact. energy: -0.587 local terms energy: -330.671258 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -77.313 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -98.531 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1111.786566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.786566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.751617 (E_RNA) where: Base-Base interactions energy: -783.060 where: short stacking energy: -320.425 Base-Backbone interact. energy: -0.226 local terms energy: -331.465027 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -97.471 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1023.912654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.912654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.401377 (E_RNA) where: Base-Base interactions energy: -737.278 where: short stacking energy: -270.058 Base-Backbone interact. energy: 0.382 local terms energy: -290.505543 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -84.025 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1346.587481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.587481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.130988 (E_RNA) where: Base-Base interactions energy: -960.834 where: short stacking energy: -383.375 Base-Backbone interact. energy: -0.848 local terms energy: -386.449353 where: bonds (distance) C4'-P energy: -69.475 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: 1.544 (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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1317.867230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.867230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.521437 (E_RNA) where: Base-Base interactions energy: -939.376 where: short stacking energy: -385.686 Base-Backbone interact. energy: -0.866 local terms energy: -379.279126 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -52.832 tors. eta vs tors. theta energy: -115.995 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1285.527433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.527433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.786658 (E_RNA) where: Base-Base interactions energy: -912.315 where: short stacking energy: -389.633 Base-Backbone interact. energy: -1.040 local terms energy: -374.432217 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -116.980 Dist. restrs. and SS energy: 2.259 (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: 483 Temperature: 1.050000 Total energy: -1221.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.384741 (E_RNA) where: Base-Base interactions energy: -868.385 where: short stacking energy: -343.296 Base-Backbone interact. energy: -0.708 local terms energy: -354.292002 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -106.570 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1199.398645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.398645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.244442 (E_RNA) where: Base-Base interactions energy: -874.930 where: short stacking energy: -355.023 Base-Backbone interact. energy: -1.064 local terms energy: -325.250934 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -104.950 Dist. restrs. and SS energy: 1.846 (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: 483 Temperature: 1.150000 Total energy: -1224.886429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.886429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.334212 (E_RNA) where: Base-Base interactions energy: -866.761 where: short stacking energy: -342.392 Base-Backbone interact. energy: -1.300 local terms energy: -358.273015 where: bonds (distance) C4'-P energy: -65.731 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -112.357 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1133.792044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.792044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.821544 (E_RNA) where: Base-Base interactions energy: -805.108 where: short stacking energy: -322.463 Base-Backbone interact. energy: -0.778 local terms energy: -331.033184 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -97.297 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1134.979309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.979309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.371742 (E_RNA) where: Base-Base interactions energy: -815.328 where: short stacking energy: -328.783 Base-Backbone interact. energy: -0.256 local terms energy: -320.787541 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1086.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.356945 (E_RNA) where: Base-Base interactions energy: -774.927 where: short stacking energy: -312.486 Base-Backbone interact. energy: -1.029 local terms energy: -314.400178 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -85.874 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1003.194597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.194597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.942069 (E_RNA) where: Base-Base interactions energy: -724.450 where: short stacking energy: -276.491 Base-Backbone interact. energy: 0.589 local terms energy: -283.081439 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -79.170 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1344.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.393634 (E_RNA) where: Base-Base interactions energy: -958.286 where: short stacking energy: -391.739 Base-Backbone interact. energy: -0.536 local terms energy: -387.878109 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -87.447 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -116.594 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1326.553300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.553300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.318744 (E_RNA) where: Base-Base interactions energy: -925.554 where: short stacking energy: -381.394 Base-Backbone interact. energy: -1.200 local terms energy: -401.565353 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -77.597 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -119.963 Dist. restrs. and SS energy: 1.765 (S_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: 484 Temperature: 1.000000 Total energy: -1254.718824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.718824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.227744 (E_RNA) where: Base-Base interactions energy: -898.109 where: short stacking energy: -366.658 Base-Backbone interact. energy: -0.537 local terms energy: -358.208990 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -113.055 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1236.732751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.732751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.519439 (E_RNA) where: Base-Base interactions energy: -896.932 where: short stacking energy: -344.115 Base-Backbone interact. energy: -0.963 local terms energy: -341.623714 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -102.605 Dist. restrs. and SS energy: 2.787 (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: 484 Temperature: 1.100000 Total energy: -1235.404730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.404730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.166025 (E_RNA) where: Base-Base interactions energy: -882.163 where: short stacking energy: -366.089 Base-Backbone interact. energy: -0.684 local terms energy: -353.319176 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -114.453 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1166.632753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.632753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.097767 (E_RNA) where: Base-Base interactions energy: -822.657 where: short stacking energy: -330.102 Base-Backbone interact. energy: 0.759 local terms energy: -347.199085 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -58.164 tors. eta vs tors. theta energy: -102.211 Dist. restrs. and SS energy: 2.465 (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: 484 Temperature: 1.200000 Total energy: -1161.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.145380 (E_RNA) where: Base-Base interactions energy: -828.239 where: short stacking energy: -337.928 Base-Backbone interact. energy: -0.425 local terms energy: -333.480712 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -104.420 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1112.703288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.703288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.011986 (E_RNA) where: Base-Base interactions energy: -802.660 where: short stacking energy: -315.847 Base-Backbone interact. energy: 1.168 local terms energy: -315.009481 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -92.567 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1080.108473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.108473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.971185 (E_RNA) where: Base-Base interactions energy: -781.297 where: short stacking energy: -311.578 Base-Backbone interact. energy: -0.822 local terms energy: -300.852129 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -92.893 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -994.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.387704 (E_RNA) where: Base-Base interactions energy: -721.681 where: short stacking energy: -292.936 Base-Backbone interact. energy: -2.242 local terms energy: -281.464880 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 11.127 (S_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: 485 Temperature: 0.900000 Total energy: -1363.388184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.388184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.970567 (E_RNA) where: Base-Base interactions energy: -974.284 where: short stacking energy: -389.390 Base-Backbone interact. energy: -1.705 local terms energy: -390.182047 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -122.382 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1275.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.847563 (E_RNA) where: Base-Base interactions energy: -893.416 where: short stacking energy: -369.748 Base-Backbone interact. energy: 2.329 local terms energy: -386.761460 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -74.407 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 2.223 (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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1302.314780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.314780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.009375 (E_RNA) where: Base-Base interactions energy: -928.299 where: short stacking energy: -367.517 Base-Backbone interact. energy: -1.473 local terms energy: -374.237816 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -114.455 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1267.107146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.107146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.043028 (E_RNA) where: Base-Base interactions energy: -902.790 where: short stacking energy: -379.947 Base-Backbone interact. energy: 1.576 local terms energy: -368.866747 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -120.076 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1196.195060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.195060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.565993 (E_RNA) where: Base-Base interactions energy: -859.834 where: short stacking energy: -347.598 Base-Backbone interact. energy: -0.821 local terms energy: -337.910428 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -101.923 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1182.109791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.109791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.255294 (E_RNA) where: Base-Base interactions energy: -849.696 where: short stacking energy: -346.859 Base-Backbone interact. energy: -1.075 local terms energy: -333.484199 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -100.816 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1149.369766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.369766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.806678 (E_RNA) where: Base-Base interactions energy: -830.608 where: short stacking energy: -337.550 Base-Backbone interact. energy: -1.458 local terms energy: -319.740797 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -69.247 flat angles P-C4'-P energy: -56.150 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1106.116767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.116767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.646462 (E_RNA) where: Base-Base interactions energy: -782.872 where: short stacking energy: -324.330 Base-Backbone interact. energy: -1.708 local terms energy: -324.455332 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -98.674 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1086.548677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.548677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.704616 (E_RNA) where: Base-Base interactions energy: -777.535 where: short stacking energy: -286.052 Base-Backbone interact. energy: 0.483 local terms energy: -311.652725 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -91.814 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -993.842516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.842516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.239240 (E_RNA) where: Base-Base interactions energy: -734.877 where: short stacking energy: -280.206 Base-Backbone interact. energy: 3.095 local terms energy: -266.532636 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -74.162 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1343.243768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.243768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.716777 (E_RNA) where: Base-Base interactions energy: -945.137 where: short stacking energy: -389.570 Base-Backbone interact. energy: -1.288 local terms energy: -398.291982 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -121.619 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1287.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.437384 (E_RNA) where: Base-Base interactions energy: -912.525 where: short stacking energy: -380.830 Base-Backbone interact. energy: -1.222 local terms energy: -375.690899 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -114.872 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1296.445821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.445821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.669998 (E_RNA) where: Base-Base interactions energy: -928.935 where: short stacking energy: -382.751 Base-Backbone interact. energy: 0.652 local terms energy: -370.386715 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -115.198 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1276.546554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.546554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.233297 (E_RNA) where: Base-Base interactions energy: -921.059 where: short stacking energy: -369.715 Base-Backbone interact. energy: -2.389 local terms energy: -354.785022 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -110.169 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1220.980073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.980073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.829425 (E_RNA) where: Base-Base interactions energy: -890.306 where: short stacking energy: -356.314 Base-Backbone interact. energy: -0.699 local terms energy: -331.823756 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -103.872 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1199.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.244561 (E_RNA) where: Base-Base interactions energy: -846.542 where: short stacking energy: -342.094 Base-Backbone interact. energy: -0.533 local terms energy: -354.170030 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -82.630 flat angles P-C4'-P energy: -52.396 tors. eta vs tors. theta energy: -101.096 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1163.975422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.975422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.692315 (E_RNA) where: Base-Base interactions energy: -827.287 where: short stacking energy: -339.394 Base-Backbone interact. energy: -2.094 local terms energy: -336.310659 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -101.858 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: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1098.200858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.200858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.826253 (E_RNA) where: Base-Base interactions energy: -805.469 where: short stacking energy: -302.692 Base-Backbone interact. energy: -0.504 local terms energy: -293.852935 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1098.764044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.764044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.022024 (E_RNA) where: Base-Base interactions energy: -770.645 where: short stacking energy: -314.083 Base-Backbone interact. energy: -0.166 local terms energy: -331.404695 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -100.241 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1022.926161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.926161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.353384 (E_RNA) where: Base-Base interactions energy: -764.150 where: short stacking energy: -301.385 Base-Backbone interact. energy: 5.231 local terms energy: -271.435029 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1343.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.149260 (E_RNA) where: Base-Base interactions energy: -957.822 where: short stacking energy: -395.005 Base-Backbone interact. energy: -1.173 local terms energy: -386.700987 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -82.400 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -117.382 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1338.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.917682 (E_RNA) where: Base-Base interactions energy: -934.044 where: short stacking energy: -392.951 Base-Backbone interact. energy: -1.286 local terms energy: -405.588119 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -60.928 tors. eta vs tors. theta energy: -120.303 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1265.941556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.941556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.936323 (E_RNA) where: Base-Base interactions energy: -912.580 where: short stacking energy: -374.080 Base-Backbone interact. energy: 2.948 local terms energy: -358.943422 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1264.842905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.842905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.796006 (E_RNA) where: Base-Base interactions energy: -911.467 where: short stacking energy: -366.754 Base-Backbone interact. energy: -2.089 local terms energy: -353.240660 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -117.203 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1223.056091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.056091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.543166 (E_RNA) where: Base-Base interactions energy: -875.920 where: short stacking energy: -346.440 Base-Backbone interact. energy: -2.491 local terms energy: -346.131643 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -76.568 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -104.902 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1205.053938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.053938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.228218 (E_RNA) where: Base-Base interactions energy: -858.320 where: short stacking energy: -340.751 Base-Backbone interact. energy: -0.296 local terms energy: -349.611879 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -77.060 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: 3.174 (S_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: 487 Temperature: 1.200000 Total energy: -1158.080232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.080232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.689654 (E_RNA) where: Base-Base interactions energy: -829.958 where: short stacking energy: -329.961 Base-Backbone interact. energy: -1.739 local terms energy: -327.992575 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -93.335 Dist. restrs. and SS energy: 1.609 (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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1144.433929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.433929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.467217 (E_RNA) where: Base-Base interactions energy: -819.160 where: short stacking energy: -344.498 Base-Backbone interact. energy: 0.011 local terms energy: -327.916698 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -67.374 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -104.546 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1045.768701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.889971 (E_RNA) where: Base-Base interactions energy: -752.992 where: short stacking energy: -300.853 Base-Backbone interact. energy: -0.537 local terms energy: -298.240487 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1007.072486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.072486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.965164 (E_RNA) where: Base-Base interactions energy: -733.662 where: short stacking energy: -296.481 Base-Backbone interact. energy: 1.281 local terms energy: -279.584733 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: 4.893 (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: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1325.458877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.458877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.725319 (E_RNA) where: Base-Base interactions energy: -920.176 where: short stacking energy: -377.428 Base-Backbone interact. energy: -0.732 local terms energy: -406.817537 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -122.960 Dist. restrs. and SS energy: 2.266 (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: 488 Temperature: 0.950000 Total energy: -1303.887316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.887316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.535447 (E_RNA) where: Base-Base interactions energy: -909.076 where: short stacking energy: -378.584 Base-Backbone interact. energy: -1.188 local terms energy: -396.270748 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -86.929 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -122.016 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: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1274.982530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.982530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.738923 (E_RNA) where: Base-Base interactions energy: -913.378 where: short stacking energy: -378.931 Base-Backbone interact. energy: -1.243 local terms energy: -363.117922 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -78.285 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1244.752749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.752749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.959141 (E_RNA) where: Base-Base interactions energy: -890.911 where: short stacking energy: -357.947 Base-Backbone interact. energy: -2.302 local terms energy: -354.179753 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -108.670 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1207.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.739553 (E_RNA) where: Base-Base interactions energy: -857.899 where: short stacking energy: -341.080 Base-Backbone interact. energy: 0.645 local terms energy: -352.485725 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -100.845 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1215.110678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.110678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.439730 (E_RNA) where: Base-Base interactions energy: -874.887 where: short stacking energy: -346.348 Base-Backbone interact. energy: -1.708 local terms energy: -340.845154 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -100.618 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1158.634532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.634532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.911197 (E_RNA) where: Base-Base interactions energy: -820.136 where: short stacking energy: -334.915 Base-Backbone interact. energy: -0.243 local terms energy: -339.763808 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -104.077 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1131.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.840885 (E_RNA) where: Base-Base interactions energy: -825.428 where: short stacking energy: -316.869 Base-Backbone interact. energy: 0.758 local terms energy: -309.170745 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -90.112 Dist. restrs. and SS energy: 2.323 (S_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: 488 Temperature: 1.300000 Total energy: -1072.329081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.329081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.466215 (E_RNA) where: Base-Base interactions energy: -786.624 where: short stacking energy: -307.036 Base-Backbone interact. energy: 0.285 local terms energy: -289.269949 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -91.456 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1016.689435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.689435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.257726 (E_RNA) where: Base-Base interactions energy: -725.595 where: short stacking energy: -279.195 Base-Backbone interact. energy: 0.011 local terms energy: -294.673443 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -81.862 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1330.869068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.869068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.587933 (E_RNA) where: Base-Base interactions energy: -931.645 where: short stacking energy: -390.397 Base-Backbone interact. energy: -2.284 local terms energy: -398.659007 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -64.857 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -125.198 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1300.362427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.362427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.094558 (E_RNA) where: Base-Base interactions energy: -919.574 where: short stacking energy: -385.566 Base-Backbone interact. energy: -2.583 local terms energy: -379.938074 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -62.003 tors. eta vs tors. theta energy: -117.067 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1281.142771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.142771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.968827 (E_RNA) where: Base-Base interactions energy: -911.460 where: short stacking energy: -378.910 Base-Backbone interact. energy: -1.075 local terms energy: -370.434043 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -114.189 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1257.115369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.115369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.056407 (E_RNA) where: Base-Base interactions energy: -889.350 where: short stacking energy: -362.481 Base-Backbone interact. energy: -0.503 local terms energy: -368.203989 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -110.908 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: 489 Temperature: 1.100000 Total energy: -1213.585115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.585115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.218201 (E_RNA) where: Base-Base interactions energy: -853.808 where: short stacking energy: -347.917 Base-Backbone interact. energy: -0.040 local terms energy: -361.370914 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1217.300766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.300766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.825220 (E_RNA) where: Base-Base interactions energy: -866.912 where: short stacking energy: -348.330 Base-Backbone interact. energy: -1.526 local terms energy: -350.387779 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -105.040 Dist. restrs. and SS energy: 1.524 (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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1151.256209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.737388 (E_RNA) where: Base-Base interactions energy: -825.121 where: short stacking energy: -328.939 Base-Backbone interact. energy: -1.108 local terms energy: -327.516456 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -92.445 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1144.466625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.466625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.652063 (E_RNA) where: Base-Base interactions energy: -839.010 where: short stacking energy: -352.083 Base-Backbone interact. energy: -0.026 local terms energy: -309.265109 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -104.408 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1090.488003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.488003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.183372 (E_RNA) where: Base-Base interactions energy: -795.771 where: short stacking energy: -320.387 Base-Backbone interact. energy: -0.843 local terms energy: -298.933699 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -94.090 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -983.280060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.347359 (E_RNA) where: Base-Base interactions energy: -718.132 where: short stacking energy: -283.267 Base-Backbone interact. energy: -1.259 local terms energy: -270.365911 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1340.829135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.829135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.201246 (E_RNA) where: Base-Base interactions energy: -940.277 where: short stacking energy: -389.035 Base-Backbone interact. energy: -0.630 local terms energy: -401.294236 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -63.570 tors. eta vs tors. theta energy: -119.393 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1301.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.817621 (E_RNA) where: Base-Base interactions energy: -925.965 where: short stacking energy: -373.114 Base-Backbone interact. energy: -1.129 local terms energy: -376.723119 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -110.466 Dist. restrs. and SS energy: 2.232 (S_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: -1260.692105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.692105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.178224 (E_RNA) where: Base-Base interactions energy: -889.789 where: short stacking energy: -357.611 Base-Backbone interact. energy: 0.476 local terms energy: -373.864917 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -106.045 Dist. restrs. and SS energy: 2.486 (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: 490 Temperature: 1.050000 Total energy: -1262.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.607747 (E_RNA) where: Base-Base interactions energy: -916.159 where: short stacking energy: -385.142 Base-Backbone interact. energy: -1.739 local terms energy: -347.709079 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -113.827 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1218.255944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.255944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.358718 (E_RNA) where: Base-Base interactions energy: -891.736 where: short stacking energy: -358.204 Base-Backbone interact. energy: -0.900 local terms energy: -327.722604 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -98.301 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1172.030097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.030097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.161657 (E_RNA) where: Base-Base interactions energy: -843.379 where: short stacking energy: -329.763 Base-Backbone interact. energy: -1.978 local terms energy: -328.804936 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -93.953 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1182.627696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.627696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.450482 (E_RNA) where: Base-Base interactions energy: -847.283 where: short stacking energy: -345.098 Base-Backbone interact. energy: -1.281 local terms energy: -336.097150 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1137.495519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.495519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.233417 (E_RNA) where: Base-Base interactions energy: -823.286 where: short stacking energy: -341.397 Base-Backbone interact. energy: -0.370 local terms energy: -315.577626 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -104.976 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1085.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.306073 (E_RNA) where: Base-Base interactions energy: -772.107 where: short stacking energy: -312.537 Base-Backbone interact. energy: -0.961 local terms energy: -317.237813 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -97.062 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -941.110370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.110370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.935906 (E_RNA) where: Base-Base interactions energy: -668.888 where: short stacking energy: -266.581 Base-Backbone interact. energy: -0.230 local terms energy: -285.818571 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: 13.826 (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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1337.952686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.952686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.040766 (E_RNA) where: Base-Base interactions energy: -953.144 where: short stacking energy: -397.224 Base-Backbone interact. energy: -0.082 local terms energy: -385.815111 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -80.222 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -116.038 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1321.130961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.130961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.606430 (E_RNA) where: Base-Base interactions energy: -939.316 where: short stacking energy: -379.650 Base-Backbone interact. energy: -2.456 local terms energy: -380.833824 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -66.372 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -116.685 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1278.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.794045 (E_RNA) where: Base-Base interactions energy: -910.564 where: short stacking energy: -385.740 Base-Backbone interact. energy: -0.910 local terms energy: -369.319237 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -106.785 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1261.734679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.734679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.183289 (E_RNA) where: Base-Base interactions energy: -892.672 where: short stacking energy: -381.432 Base-Backbone interact. energy: 0.175 local terms energy: -370.685736 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -115.286 Dist. restrs. and SS energy: 1.449 (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: 491 Temperature: 1.100000 Total energy: -1228.851106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.851106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.775375 (E_RNA) where: Base-Base interactions energy: -871.604 where: short stacking energy: -353.747 Base-Backbone interact. energy: -0.568 local terms energy: -357.603478 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -108.105 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1170.947249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.947249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.027002 (E_RNA) where: Base-Base interactions energy: -838.947 where: short stacking energy: -338.835 Base-Backbone interact. energy: -1.281 local terms energy: -332.844782 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -107.624 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1148.474784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.474784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.584829 (E_RNA) where: Base-Base interactions energy: -820.883 where: short stacking energy: -330.568 Base-Backbone interact. energy: -0.240 local terms energy: -329.462185 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -101.141 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1159.246653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.246653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.830614 (E_RNA) where: Base-Base interactions energy: -835.032 where: short stacking energy: -330.672 Base-Backbone interact. energy: -0.027 local terms energy: -325.771132 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -109.149 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1086.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.226204 (E_RNA) where: Base-Base interactions energy: -781.505 where: short stacking energy: -301.993 Base-Backbone interact. energy: -0.827 local terms energy: -306.893894 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -94.991 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -949.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.921364 (E_RNA) where: Base-Base interactions energy: -695.504 where: short stacking energy: -289.541 Base-Backbone interact. energy: -0.490 local terms energy: -260.192077 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1342.950956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.950956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.599684 (E_RNA) where: Base-Base interactions energy: -951.358 where: short stacking energy: -395.041 Base-Backbone interact. energy: -1.274 local terms energy: -393.563041 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -120.342 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1317.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.542533 (E_RNA) where: Base-Base interactions energy: -938.565 where: short stacking energy: -388.028 Base-Backbone interact. energy: -0.226 local terms energy: -380.751529 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -121.255 Dist. restrs. and SS energy: 1.856 (S_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: -1267.076568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.076568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.886327 (E_RNA) where: Base-Base interactions energy: -901.408 where: short stacking energy: -367.713 Base-Backbone interact. energy: -2.509 local terms energy: -364.969732 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -107.300 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1276.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.145132 (E_RNA) where: Base-Base interactions energy: -911.417 where: short stacking energy: -371.238 Base-Backbone interact. energy: -1.590 local terms energy: -365.137825 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -114.321 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1224.522693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.522693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.448274 (E_RNA) where: Base-Base interactions energy: -882.935 where: short stacking energy: -353.727 Base-Backbone interact. energy: -0.621 local terms energy: -342.891561 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -110.336 Dist. restrs. and SS energy: 1.926 (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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1168.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.082165 (E_RNA) where: Base-Base interactions energy: -812.687 where: short stacking energy: -327.596 Base-Backbone interact. energy: -0.654 local terms energy: -356.741563 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -78.164 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -102.220 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1177.706389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.706389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.451269 (E_RNA) where: Base-Base interactions energy: -849.379 where: short stacking energy: -335.510 Base-Backbone interact. energy: -0.385 local terms energy: -329.688074 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -104.059 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1148.812225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.812225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.336568 (E_RNA) where: Base-Base interactions energy: -826.491 where: short stacking energy: -334.053 Base-Backbone interact. energy: -0.668 local terms energy: -324.177521 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: 2.524 (S_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: 492 Temperature: 1.300000 Total energy: -1115.223064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.223064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.559204 (E_RNA) where: Base-Base interactions energy: -807.640 where: short stacking energy: -328.013 Base-Backbone interact. energy: -0.009 local terms energy: -308.910272 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -73.063 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -102.157 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -959.315850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.315850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.652691 (E_RNA) where: Base-Base interactions energy: -680.593 where: short stacking energy: -253.028 Base-Backbone interact. energy: 0.396 local terms energy: -287.455346 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1341.376085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.044606 (E_RNA) where: Base-Base interactions energy: -953.901 where: short stacking energy: -393.842 Base-Backbone interact. energy: -0.611 local terms energy: -388.532492 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -79.451 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -123.724 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1305.438066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.438066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.406116 (E_RNA) where: Base-Base interactions energy: -910.158 where: short stacking energy: -377.565 Base-Backbone interact. energy: 0.864 local terms energy: -398.111569 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -59.275 tors. eta vs tors. theta energy: -119.895 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: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1256.072130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.072130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.082231 (E_RNA) where: Base-Base interactions energy: -888.934 where: short stacking energy: -362.319 Base-Backbone interact. energy: -1.743 local terms energy: -367.405365 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -112.760 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1260.232394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.232394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.693825 (E_RNA) where: Base-Base interactions energy: -897.579 where: short stacking energy: -357.557 Base-Backbone interact. energy: -1.752 local terms energy: -363.362468 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -111.040 Dist. restrs. and SS energy: 2.461 (S_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: 493 Temperature: 1.100000 Total energy: -1241.499215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.499215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.323763 (E_RNA) where: Base-Base interactions energy: -892.507 where: short stacking energy: -358.329 Base-Backbone interact. energy: -0.598 local terms energy: -350.219123 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -107.645 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1233.364925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.364925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.210744 (E_RNA) where: Base-Base interactions energy: -877.245 where: short stacking energy: -362.606 Base-Backbone interact. energy: -1.069 local terms energy: -356.897049 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -72.603 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -104.848 Dist. restrs. and SS energy: 1.846 (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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1146.859418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.604091 (E_RNA) where: Base-Base interactions energy: -821.668 where: short stacking energy: -322.627 Base-Backbone interact. energy: 1.692 local terms energy: -329.628110 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -70.743 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -101.375 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1113.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.758595 (E_RNA) where: Base-Base interactions energy: -783.730 where: short stacking energy: -312.035 Base-Backbone interact. energy: -0.792 local terms energy: -331.235969 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -56.992 tors. eta vs tors. theta energy: -95.379 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1098.441608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.441608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.047732 (E_RNA) where: Base-Base interactions energy: -786.408 where: short stacking energy: -311.733 Base-Backbone interact. energy: 0.484 local terms energy: -314.123328 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -93.284 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -964.547550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.547550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.887440 (E_RNA) where: Base-Base interactions energy: -696.787 where: short stacking energy: -263.307 Base-Backbone interact. energy: -0.122 local terms energy: -271.978368 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: 4.340 (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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1334.681446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.681446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.637208 (E_RNA) where: Base-Base interactions energy: -944.876 where: short stacking energy: -398.626 Base-Backbone interact. energy: -0.464 local terms energy: -391.297916 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -79.087 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -120.620 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1316.603544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.603544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.997848 (E_RNA) where: Base-Base interactions energy: -932.964 where: short stacking energy: -388.408 Base-Backbone interact. energy: -0.144 local terms energy: -384.961976 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -69.456 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -116.435 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1265.080392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.080392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.652970 (E_RNA) where: Base-Base interactions energy: -896.113 where: short stacking energy: -375.628 Base-Backbone interact. energy: -1.391 local terms energy: -370.946952 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -113.372 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1253.961094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.961094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.106924 (E_RNA) where: Base-Base interactions energy: -913.240 where: short stacking energy: -370.486 Base-Backbone interact. energy: -1.110 local terms energy: -341.756694 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -104.821 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: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1225.844099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.844099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.255843 (E_RNA) where: Base-Base interactions energy: -880.253 where: short stacking energy: -349.992 Base-Backbone interact. energy: -0.292 local terms energy: -346.710169 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -109.719 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1185.284797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.284797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.586557 (E_RNA) where: Base-Base interactions energy: -847.134 where: short stacking energy: -352.327 Base-Backbone interact. energy: -0.712 local terms energy: -337.740911 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -107.155 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: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1140.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.183176 (E_RNA) where: Base-Base interactions energy: -824.394 where: short stacking energy: -347.491 Base-Backbone interact. energy: -0.072 local terms energy: -321.717125 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 5.891 (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: 494 Temperature: 1.250000 Total energy: -1137.045545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.045545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.693506 (E_RNA) where: Base-Base interactions energy: -801.844 where: short stacking energy: -313.908 Base-Backbone interact. energy: -0.331 local terms energy: -337.569118 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -93.117 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1082.618494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.618494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.869377 (E_RNA) where: Base-Base interactions energy: -769.121 where: short stacking energy: -303.045 Base-Backbone interact. energy: 1.237 local terms energy: -316.984974 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -92.844 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1013.057444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.057444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.561477 (E_RNA) where: Base-Base interactions energy: -742.561 where: short stacking energy: -285.603 Base-Backbone interact. energy: 1.061 local terms energy: -280.060990 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -81.105 Dist. restrs. and SS energy: 8.504 (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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1314.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.089308 (E_RNA) where: Base-Base interactions energy: -937.998 where: short stacking energy: -380.769 Base-Backbone interact. energy: 0.551 local terms energy: -380.642570 where: bonds (distance) C4'-P energy: -65.389 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -83.453 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -111.999 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1308.106794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.106794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.696747 (E_RNA) where: Base-Base interactions energy: -922.673 where: short stacking energy: -379.813 Base-Backbone interact. energy: -0.287 local terms energy: -387.736575 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -75.298 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1253.901514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.901514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.686653 (E_RNA) where: Base-Base interactions energy: -867.345 where: short stacking energy: -343.809 Base-Backbone interact. energy: -0.546 local terms energy: -387.795176 where: bonds (distance) C4'-P energy: -71.828 bonds (distance) P-C4' energy: -76.987 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -112.984 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1276.578418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.578418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.457209 (E_RNA) where: Base-Base interactions energy: -917.125 where: short stacking energy: -382.391 Base-Backbone interact. energy: -1.358 local terms energy: -360.974198 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -72.878 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -115.184 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1245.797254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.797254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.700046 (E_RNA) where: Base-Base interactions energy: -881.999 where: short stacking energy: -355.456 Base-Backbone interact. energy: -0.252 local terms energy: -365.448963 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -110.192 Dist. restrs. and SS energy: 1.903 (S_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: 495 Temperature: 1.150000 Total energy: -1199.440652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.440652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.418914 (E_RNA) where: Base-Base interactions energy: -870.874 where: short stacking energy: -346.260 Base-Backbone interact. energy: -0.867 local terms energy: -328.677486 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -105.247 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1148.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.735063 (E_RNA) where: Base-Base interactions energy: -817.580 where: short stacking energy: -319.997 Base-Backbone interact. energy: -1.456 local terms energy: -331.699189 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -96.038 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1111.860426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.860426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.513331 (E_RNA) where: Base-Base interactions energy: -796.755 where: short stacking energy: -322.519 Base-Backbone interact. energy: -0.951 local terms energy: -317.389309 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -99.288 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1084.691798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.862592 (E_RNA) where: Base-Base interactions energy: -771.601 where: short stacking energy: -304.910 Base-Backbone interact. energy: 1.505 local terms energy: -316.767106 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1041.569524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.569524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.664606 (E_RNA) where: Base-Base interactions energy: -767.636 where: short stacking energy: -308.419 Base-Backbone interact. energy: 3.437 local terms energy: -283.466038 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -96.012 Dist. restrs. and SS energy: 6.095 (S_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: 496 Temperature: 0.900000 Total energy: -1332.415558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.415558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.279340 (E_RNA) where: Base-Base interactions energy: -957.364 where: short stacking energy: -398.380 Base-Backbone interact. energy: -1.435 local terms energy: -376.479637 where: bonds (distance) C4'-P energy: -73.299 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -77.092 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -110.320 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1320.241060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.241060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.779586 (E_RNA) where: Base-Base interactions energy: -935.449 where: short stacking energy: -392.103 Base-Backbone interact. energy: -1.170 local terms energy: -385.160881 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -118.493 Dist. restrs. and SS energy: 1.539 (S_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: 496 Temperature: 1.000000 Total energy: -1283.939900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.939900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.905946 (E_RNA) where: Base-Base interactions energy: -918.771 where: short stacking energy: -370.897 Base-Backbone interact. energy: -1.207 local terms energy: -366.928681 where: bonds (distance) C4'-P energy: -64.440 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -109.577 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: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1243.934143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.934143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.142947 (E_RNA) where: Base-Base interactions energy: -887.644 where: short stacking energy: -374.189 Base-Backbone interact. energy: -0.861 local terms energy: -357.637235 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -111.011 Dist. restrs. and SS energy: 2.209 (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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1245.062531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.062531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.649674 (E_RNA) where: Base-Base interactions energy: -897.966 where: short stacking energy: -370.796 Base-Backbone interact. energy: -0.500 local terms energy: -348.183361 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -110.360 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1186.769814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.769814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.894545 (E_RNA) where: Base-Base interactions energy: -849.029 where: short stacking energy: -350.915 Base-Backbone interact. energy: -0.127 local terms energy: -339.738116 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -99.391 Dist. restrs. and SS energy: 2.125 (S_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: 496 Temperature: 1.200000 Total energy: -1139.135517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.135517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.037469 (E_RNA) where: Base-Base interactions energy: -803.518 where: short stacking energy: -318.957 Base-Backbone interact. energy: -0.308 local terms energy: -337.211108 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -60.527 tors. eta vs tors. theta energy: -95.433 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1112.377446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.377446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.690325 (E_RNA) where: Base-Base interactions energy: -786.237 where: short stacking energy: -324.375 Base-Backbone interact. energy: -0.300 local terms energy: -328.153357 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -74.069 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -93.770 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1068.656265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.656265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.397715 (E_RNA) where: Base-Base interactions energy: -772.353 where: short stacking energy: -300.749 Base-Backbone interact. energy: -1.890 local terms energy: -298.155036 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -85.153 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -992.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.649594 (E_RNA) where: Base-Base interactions energy: -734.370 where: short stacking energy: -301.937 Base-Backbone interact. energy: 0.721 local terms energy: -264.000139 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: 4.885 (S_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: 497 Temperature: 0.900000 Total energy: -1350.956208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.956208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.644790 (E_RNA) where: Base-Base interactions energy: -964.912 where: short stacking energy: -403.020 Base-Backbone interact. energy: -2.227 local terms energy: -385.506654 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -119.640 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1300.288777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.288777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.817873 (E_RNA) where: Base-Base interactions energy: -935.539 where: short stacking energy: -390.161 Base-Backbone interact. energy: -0.848 local terms energy: -366.430795 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -115.863 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1305.281441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.281441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.126080 (E_RNA) where: Base-Base interactions energy: -932.320 where: short stacking energy: -376.025 Base-Backbone interact. energy: -0.064 local terms energy: -374.741600 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -82.766 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -116.544 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: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1243.479405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.479405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.419270 (E_RNA) where: Base-Base interactions energy: -874.238 where: short stacking energy: -366.839 Base-Backbone interact. energy: -1.235 local terms energy: -369.947135 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -71.680 flat angles P-C4'-P energy: -58.991 tors. eta vs tors. theta energy: -108.784 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1223.651928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.651928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.488219 (E_RNA) where: Base-Base interactions energy: -879.577 where: short stacking energy: -350.175 Base-Backbone interact. energy: -1.202 local terms energy: -344.709194 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -103.335 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1180.386799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.386799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.966141 (E_RNA) where: Base-Base interactions energy: -831.247 where: short stacking energy: -326.786 Base-Backbone interact. energy: -1.145 local terms energy: -350.574133 where: bonds (distance) C4'-P energy: -59.700 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -102.893 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1166.964756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.964756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.080574 (E_RNA) where: Base-Base interactions energy: -831.359 where: short stacking energy: -325.771 Base-Backbone interact. energy: 0.643 local terms energy: -338.364829 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -107.769 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1144.496945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.496945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.942401 (E_RNA) where: Base-Base interactions energy: -797.219 where: short stacking energy: -326.211 Base-Backbone interact. energy: -0.248 local terms energy: -348.476201 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -105.517 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1059.364007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.364007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.167444 (E_RNA) where: Base-Base interactions energy: -761.856 where: short stacking energy: -306.695 Base-Backbone interact. energy: 1.585 local terms energy: -303.896217 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -71.984 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: 4.803 (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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1043.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.694558 (E_RNA) where: Base-Base interactions energy: -776.495 where: short stacking energy: -304.759 Base-Backbone interact. energy: 0.768 local terms energy: -269.968394 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -88.387 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1323.283465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.283465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.909897 (E_RNA) where: Base-Base interactions energy: -950.408 where: short stacking energy: -407.690 Base-Backbone interact. energy: -0.780 local terms energy: -373.721312 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -112.584 Dist. restrs. and SS energy: 1.626 (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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1318.603798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.603798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.370225 (E_RNA) where: Base-Base interactions energy: -932.620 where: short stacking energy: -383.810 Base-Backbone interact. energy: 0.189 local terms energy: -387.939434 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -75.502 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -116.648 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1308.276311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.276311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.573014 (E_RNA) where: Base-Base interactions energy: -932.415 where: short stacking energy: -379.616 Base-Backbone interact. energy: -0.279 local terms energy: -376.879121 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -114.386 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: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1233.418813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.418813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.074641 (E_RNA) where: Base-Base interactions energy: -857.449 where: short stacking energy: -350.637 Base-Backbone interact. energy: -0.084 local terms energy: -376.542171 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -59.814 tors. eta vs tors. theta energy: -110.709 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1257.768586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.768586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.108608 (E_RNA) where: Base-Base interactions energy: -899.828 where: short stacking energy: -368.522 Base-Backbone interact. energy: -0.250 local terms energy: -360.030826 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -73.050 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -106.611 Dist. restrs. and SS energy: 2.340 (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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1192.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.188255 (E_RNA) where: Base-Base interactions energy: -844.224 where: short stacking energy: -345.750 Base-Backbone interact. energy: -2.141 local terms energy: -346.823356 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -104.135 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: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1139.756571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.756571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.941722 (E_RNA) where: Base-Base interactions energy: -800.989 where: short stacking energy: -322.406 Base-Backbone interact. energy: -0.422 local terms energy: -340.530642 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -75.330 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -99.793 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: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1148.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.024883 (E_RNA) where: Base-Base interactions energy: -815.461 where: short stacking energy: -343.444 Base-Backbone interact. energy: -0.995 local terms energy: -334.568941 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -101.707 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1078.678872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.678872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.091180 (E_RNA) where: Base-Base interactions energy: -771.546 where: short stacking energy: -301.631 Base-Backbone interact. energy: 6.809 local terms energy: -317.354038 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -87.280 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: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1022.623272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.623272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.368653 (E_RNA) where: Base-Base interactions energy: -733.026 where: short stacking energy: -290.277 Base-Backbone interact. energy: 1.536 local terms energy: -295.878660 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: 4.745 (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: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1330.443049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.443049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.616920 (E_RNA) where: Base-Base interactions energy: -942.928 where: short stacking energy: -384.899 Base-Backbone interact. energy: -0.333 local terms energy: -388.355195 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -117.354 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1303.663615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.663615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.453305 (E_RNA) where: Base-Base interactions energy: -919.084 where: short stacking energy: -378.535 Base-Backbone interact. energy: 1.810 local terms energy: -388.178660 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -76.783 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -115.064 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1282.455332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.455332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.093841 (E_RNA) where: Base-Base interactions energy: -900.754 where: short stacking energy: -373.255 Base-Backbone interact. energy: -0.941 local terms energy: -382.398839 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -78.495 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -108.733 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1265.750109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.750109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.213816 (E_RNA) where: Base-Base interactions energy: -900.969 where: short stacking energy: -374.915 Base-Backbone interact. energy: -0.254 local terms energy: -365.991097 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -109.254 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1220.335977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.335977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.753362 (E_RNA) where: Base-Base interactions energy: -867.178 where: short stacking energy: -362.474 Base-Backbone interact. energy: -1.171 local terms energy: -354.403914 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -76.824 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -107.879 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: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1204.922489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.922489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.077856 (E_RNA) where: Base-Base interactions energy: -850.688 where: short stacking energy: -348.644 Base-Backbone interact. energy: -1.489 local terms energy: -354.900979 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -105.603 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1129.557121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.557121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.532126 (E_RNA) where: Base-Base interactions energy: -808.632 where: short stacking energy: -331.978 Base-Backbone interact. energy: 1.817 local terms energy: -324.717291 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -95.865 Dist. restrs. and SS energy: 1.975 (S_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: 499 Temperature: 1.250000 Total energy: -1129.532936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.532936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.407650 (E_RNA) where: Base-Base interactions energy: -803.429 where: short stacking energy: -318.151 Base-Backbone interact. energy: -0.869 local terms energy: -326.108826 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -99.653 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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1045.153184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.153184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.511645 (E_RNA) where: Base-Base interactions energy: -741.508 where: short stacking energy: -266.308 Base-Backbone interact. energy: 1.773 local terms energy: -307.776913 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -81.088 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1047.804537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.804537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.475100 (E_RNA) where: Base-Base interactions energy: -771.553 where: short stacking energy: -296.258 Base-Backbone interact. energy: 0.835 local terms energy: -277.756521 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -86.571 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1321.752686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.752686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.556205 (E_RNA) where: Base-Base interactions energy: -936.178 where: short stacking energy: -380.239 Base-Backbone interact. energy: -0.551 local terms energy: -385.827321 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -114.131 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1302.554522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.554522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.744904 (E_RNA) where: Base-Base interactions energy: -937.086 where: short stacking energy: -377.398 Base-Backbone interact. energy: -1.628 local terms energy: -366.030938 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -77.501 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -113.574 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1298.543602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.543602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.378553 (E_RNA) where: Base-Base interactions energy: -927.598 where: short stacking energy: -386.468 Base-Backbone interact. energy: -0.110 local terms energy: -372.670785 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -120.881 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: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1253.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.914593 (E_RNA) where: Base-Base interactions energy: -891.381 where: short stacking energy: -362.119 Base-Backbone interact. energy: -0.504 local terms energy: -364.029151 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -108.204 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1206.410343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.195686 (E_RNA) where: Base-Base interactions energy: -863.492 where: short stacking energy: -343.518 Base-Backbone interact. energy: 1.926 local terms energy: -346.628956 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -104.744 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1213.559624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.559624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.456905 (E_RNA) where: Base-Base interactions energy: -860.022 where: short stacking energy: -365.357 Base-Backbone interact. energy: -0.694 local terms energy: -355.740929 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -53.581 tors. eta vs tors. theta energy: -115.953 Dist. restrs. and SS energy: 2.897 (S_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: 500 Temperature: 1.200000 Total energy: -1171.891382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.891382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.619303 (E_RNA) where: Base-Base interactions energy: -840.011 where: short stacking energy: -352.214 Base-Backbone interact. energy: 0.795 local terms energy: -335.850789 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -105.062 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1134.850287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.850287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.215173 (E_RNA) where: Base-Base interactions energy: -793.131 where: short stacking energy: -320.462 Base-Backbone interact. energy: -1.237 local terms energy: -341.847211 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -103.834 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: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1046.755520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.755520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.603231 (E_RNA) where: Base-Base interactions energy: -749.450 where: short stacking energy: -307.463 Base-Backbone interact. energy: -0.739 local terms energy: -305.119088 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1066.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.691396 (E_RNA) where: Base-Base interactions energy: -781.099 where: short stacking energy: -300.674 Base-Backbone interact. energy: -1.469 local terms energy: -285.122643 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -84.794 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1339.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.770563 (E_RNA) where: Base-Base interactions energy: -950.504 where: short stacking energy: -389.163 Base-Backbone interact. energy: -0.853 local terms energy: -389.414312 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -55.577 tors. eta vs tors. theta energy: -113.738 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1305.512742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.512742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.528797 (E_RNA) where: Base-Base interactions energy: -927.118 where: short stacking energy: -374.043 Base-Backbone interact. energy: 0.264 local terms energy: -379.674574 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -115.124 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: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1284.573857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.573857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.630106 (E_RNA) where: Base-Base interactions energy: -910.903 where: short stacking energy: -371.212 Base-Backbone interact. energy: -0.440 local terms energy: -375.287133 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -115.777 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1254.983148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.983148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.746399 (E_RNA) where: Base-Base interactions energy: -902.076 where: short stacking energy: -362.024 Base-Backbone interact. energy: -1.348 local terms energy: -354.322820 where: bonds (distance) C4'-P energy: -64.001 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -68.320 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -106.587 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1218.379955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.046127 (E_RNA) where: Base-Base interactions energy: -848.063 where: short stacking energy: -349.380 Base-Backbone interact. energy: -0.816 local terms energy: -371.167556 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -114.854 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1220.313778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.313778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.546616 (E_RNA) where: Base-Base interactions energy: -862.059 where: short stacking energy: -352.535 Base-Backbone interact. energy: -1.506 local terms energy: -358.982311 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -71.959 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -105.983 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1179.528707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.528707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.533718 (E_RNA) where: Base-Base interactions energy: -855.643 where: short stacking energy: -360.317 Base-Backbone interact. energy: -1.296 local terms energy: -325.595690 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -73.713 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -109.537 Dist. restrs. and SS energy: 3.005 (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: 501 Temperature: 1.250000 Total energy: -1131.173904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.173904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.318518 (E_RNA) where: Base-Base interactions energy: -793.354 where: short stacking energy: -328.818 Base-Backbone interact. energy: -0.299 local terms energy: -340.664678 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -97.132 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1027.604191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.604191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.664907 (E_RNA) where: Base-Base interactions energy: -747.539 where: short stacking energy: -283.704 Base-Backbone interact. energy: 0.830 local terms energy: -285.995416 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -85.100 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1057.492095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.081858 (E_RNA) where: Base-Base interactions energy: -750.831 where: short stacking energy: -286.804 Base-Backbone interact. energy: -1.154 local terms energy: -309.096741 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -92.835 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 48818598 moves confirmed later: 53608102 all moves confirmed: 102426700 percent of confirmed moves: 12.803337 current total energy: -1260.606640 recalc. total energy: -1260.606640 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 45261711 moves confirmed later: 48618323 all moves confirmed: 93880034 percent of confirmed moves: 11.735004 current total energy: -1260.673120 recalc. total energy: -1260.673120 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 43005187 moves confirmed later: 45631843 all moves confirmed: 88637030 percent of confirmed moves: 11.079629 current total energy: -1180.641288 recalc. total energy: -1180.641288 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47659560 moves confirmed later: 51989845 all moves confirmed: 99649405 percent of confirmed moves: 12.456176 current total energy: -1217.137275 recalc. total energy: -1217.137275 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 47649786 moves confirmed later: 51861483 all moves confirmed: 99511269 percent of confirmed moves: 12.438909 current total energy: -1149.284789 recalc. total energy: -1149.284789 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 48461872 moves confirmed later: 52972538 all moves confirmed: 101434410 percent of confirmed moves: 12.679301 current total energy: -1135.477551 recalc. total energy: -1135.477551 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 46099728 moves confirmed later: 49776747 all moves confirmed: 95876475 percent of confirmed moves: 11.984559 current total energy: -1118.510770 recalc. total energy: -1118.510770 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49741655 moves confirmed later: 54807894 all moves confirmed: 104549549 percent of confirmed moves: 13.068694 current total energy: -1012.104332 recalc. total energy: -1012.104332 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 44814805 moves confirmed later: 48091249 all moves confirmed: 92906054 percent of confirmed moves: 11.613257 current total energy: -986.721784 recalc. total energy: -986.721784 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 54285988 moves confirmed later: 60162779 all moves confirmed: 114448767 percent of confirmed moves: 14.306096 current total energy: -866.653210 recalc. total energy: -866.653210 out arg RESULTS//1/WNV85-siRNA821-81408213_01 Time of doing 8000000 iterations: 22271.317 seconds