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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/1YMO-6bb33f10/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1YMO-6bb33f10/inputs/seq.fa: 1 curr_seq: _GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCUGUUUUUCUCGCUGACUUUCAGCCCCAAACAAAAAAGUCAGCA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.................)))))).................._ chain: 1: _..............(((((((((..............)))))))))._ nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 21, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 20, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 19, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 18, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 17, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 16, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 15, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 14, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (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: 1 Temperature: 1.100000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (S_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: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (S_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: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 697.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 697.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298243 (E_RNA) where: Base-Base interactions energy: -5.023 where: short stacking energy: -5.023 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 885.478 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -423.509140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.509140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.615833 (E_RNA) where: Base-Base interactions energy: -297.678 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.422 local terms energy: -128.515381 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -412.447108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.447108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.808831 (E_RNA) where: Base-Base interactions energy: -285.503 where: short stacking energy: -104.192 Base-Backbone interact. energy: 1.414 local terms energy: -135.719947 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -335.732407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.053668 (E_RNA) where: Base-Base interactions energy: -221.068 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.176 local terms energy: -122.809732 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 8.321 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -419.620625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.620625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611231 (E_RNA) where: Base-Base interactions energy: -297.790 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.544 local terms energy: -125.276635 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -380.234011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.234011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.652736 (E_RNA) where: Base-Base interactions energy: -261.796 where: short stacking energy: -119.551 Base-Backbone interact. energy: -0.902 local terms energy: -120.953779 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -30.594 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -295.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.129304 (E_RNA) where: Base-Base interactions energy: -215.261 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.503 local terms energy: -101.365738 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 21.222 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -299.471141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.471141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.846153 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.054 local terms energy: -102.025529 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 5.375 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -280.985189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.985189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.192802 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.851 local terms energy: -97.608071 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 11.208 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -184.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.072279 (E_RNA) where: Base-Base interactions energy: -119.018 where: short stacking energy: -39.568 Base-Backbone interact. energy: 0.924 local terms energy: -80.978244 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: 7.266 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -246.597001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.229940 (E_RNA) where: Base-Base interactions energy: -158.921 where: short stacking energy: -61.320 Base-Backbone interact. energy: -0.808 local terms energy: -94.501026 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 7.633 (S_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: -460.572817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.999023 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -131.139 Base-Backbone interact. energy: -1.311 local terms energy: -146.320836 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -31.423 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -439.476841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.476841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.706291 (E_RNA) where: Base-Base interactions energy: -304.948 where: short stacking energy: -121.099 Base-Backbone interact. energy: -2.069 local terms energy: -134.689336 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -24.409 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -405.039972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.039972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.253605 (E_RNA) where: Base-Base interactions energy: -291.624 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.932 local terms energy: -119.696864 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -450.364729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.364729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.662902 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.264 local terms energy: -134.457672 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -404.505413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.505413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.334707 (E_RNA) where: Base-Base interactions energy: -279.679 where: short stacking energy: -111.840 Base-Backbone interact. energy: -2.309 local terms energy: -123.346634 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -371.275128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.275128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.625940 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -91.675 Base-Backbone interact. energy: -1.293 local terms energy: -115.129525 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 2.351 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -351.898535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.898535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.157622 (E_RNA) where: Base-Base interactions energy: -240.659 where: short stacking energy: -86.574 Base-Backbone interact. energy: -1.450 local terms energy: -129.048845 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 19.259 (S_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: 3 Temperature: 1.250000 Total energy: -381.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263463 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -104.590 Base-Backbone interact. energy: -0.908 local terms energy: -122.672866 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -319.324759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.324759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.295631 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.875 local terms energy: -110.246854 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -289.705968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.705968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589974 (E_RNA) where: Base-Base interactions energy: -201.187 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.393 local terms energy: -94.010290 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 5.884 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -492.649102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.649102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.155756 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.781 local terms energy: -145.504634 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -474.295554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832395 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.780 local terms energy: -160.807425 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -465.799144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.799144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583602 (E_RNA) where: Base-Base interactions energy: -326.119 where: short stacking energy: -126.942 Base-Backbone interact. energy: -1.178 local terms energy: -140.286338 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -32.631 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -387.990419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.990419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.000885 (E_RNA) where: Base-Base interactions energy: -284.945 where: short stacking energy: -97.277 Base-Backbone interact. energy: -0.029 local terms energy: -109.026761 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.149249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.149249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.306367 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -121.484 Base-Backbone interact. energy: -1.451 local terms energy: -134.048861 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -28.327 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -406.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.177862 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.514 local terms energy: -120.832743 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -383.233665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.233665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107428 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.849 local terms energy: -108.954504 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 2.874 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.159834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.159834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562511 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.443 local terms energy: -111.815614 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -341.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.618110 (E_RNA) where: Base-Base interactions energy: -239.622 where: short stacking energy: -85.840 Base-Backbone interact. energy: 1.187 local terms energy: -105.182819 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -11.201 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -350.156502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.156502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.034236 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -95.721 Base-Backbone interact. energy: -0.375 local terms energy: -98.295458 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -0.758 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 10.878 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -510.571737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.023339 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.589 local terms energy: -156.865336 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -498.012535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402155 (E_RNA) where: Base-Base interactions energy: -349.780 where: short stacking energy: -136.288 Base-Backbone interact. energy: -1.472 local terms energy: -147.149902 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -479.365554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.365554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611247 (E_RNA) where: Base-Base interactions energy: -336.797 where: short stacking energy: -135.842 Base-Backbone interact. energy: -1.919 local terms energy: -142.895267 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -31.494 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -429.721895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.721895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955393 (E_RNA) where: Base-Base interactions energy: -303.082 where: short stacking energy: -115.809 Base-Backbone interact. energy: -1.282 local terms energy: -128.590888 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -403.076719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.076719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.611987 (E_RNA) where: Base-Base interactions energy: -277.458 where: short stacking energy: -101.955 Base-Backbone interact. energy: -1.366 local terms energy: -131.788106 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -407.876817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.644951 (E_RNA) where: Base-Base interactions energy: -284.441 where: short stacking energy: -115.083 Base-Backbone interact. energy: -1.263 local terms energy: -124.941301 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -31.681 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -390.426366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.990566 (E_RNA) where: Base-Base interactions energy: -267.853 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.553 local terms energy: -126.584466 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -331.141115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.141115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.973968 (E_RNA) where: Base-Base interactions energy: -230.358 where: short stacking energy: -86.983 Base-Backbone interact. energy: 0.459 local terms energy: -105.074437 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -433.261112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.261112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085532 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.277 local terms energy: -123.966872 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -408.174946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.174946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.695217 (E_RNA) where: Base-Base interactions energy: -304.066 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.203 local terms energy: -104.425656 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -499.012684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.288139 (E_RNA) where: Base-Base interactions energy: -344.926 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.638 local terms energy: -153.724666 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -513.359605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742969 (E_RNA) where: Base-Base interactions energy: -347.456 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.463 local terms energy: -165.824163 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -486.372883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.372883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697929 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.994 local terms energy: -144.107653 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -446.036457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.036457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.283644 (E_RNA) where: Base-Base interactions energy: -318.956 where: short stacking energy: -114.898 Base-Backbone interact. energy: -2.205 local terms energy: -127.123307 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -20.833 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -466.921268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632497 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -138.579 Base-Backbone interact. energy: 1.574 local terms energy: -143.154192 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -383.231852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.231852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020895 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -100.844 Base-Backbone interact. energy: -1.020 local terms energy: -114.713453 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -390.187956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.186194 (E_RNA) where: Base-Base interactions energy: -259.780 where: short stacking energy: -103.138 Base-Backbone interact. energy: -1.052 local terms energy: -131.354518 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -30.723 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -401.841577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.098772 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.756 local terms energy: -133.662781 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -30.982 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: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -440.361505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.819050 (E_RNA) where: Base-Base interactions energy: -315.706 where: short stacking energy: -115.581 Base-Backbone interact. energy: -1.259 local terms energy: -123.853984 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -425.445445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.325628 (E_RNA) where: Base-Base interactions energy: -300.437 where: short stacking energy: -112.658 Base-Backbone interact. energy: -1.294 local terms energy: -124.594982 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -501.104092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.104092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479618 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.501 local terms energy: -151.438758 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -508.774012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.038051 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.160 local terms energy: -156.880557 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -471.596490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358039 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -128.152 Base-Backbone interact. energy: -0.765 local terms energy: -151.391069 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -32.378 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -467.078242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.078242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099244 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.555 local terms energy: -140.105965 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -425.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.982345 (E_RNA) where: Base-Base interactions energy: -296.722 where: short stacking energy: -120.640 Base-Backbone interact. energy: -1.877 local terms energy: -129.383379 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -30.411 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -415.142151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.142151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.074219 (E_RNA) where: Base-Base interactions energy: -288.150 where: short stacking energy: -113.130 Base-Backbone interact. energy: 0.461 local terms energy: -129.384429 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -23.276 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -373.002283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.002283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085229 (E_RNA) where: Base-Base interactions energy: -270.445 where: short stacking energy: -104.555 Base-Backbone interact. energy: 0.578 local terms energy: -109.218374 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -451.572542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.779117 (E_RNA) where: Base-Base interactions energy: -327.013 where: short stacking energy: -121.976 Base-Backbone interact. energy: 0.650 local terms energy: -125.416367 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -396.610498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.610498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.885432 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.908 local terms energy: -116.825050 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -435.247968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.247968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906360 (E_RNA) where: Base-Base interactions energy: -327.237 where: short stacking energy: -119.508 Base-Backbone interact. energy: 3.215 local terms energy: -111.883636 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -520.723764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.723764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.959961 (E_RNA) where: Base-Base interactions energy: -356.282 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.679 local terms energy: -163.998781 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -490.512765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836585 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.635 local terms energy: -145.147858 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -467.411455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.411455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481126 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.710 local terms energy: -144.485038 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -461.693252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.693252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308943 (E_RNA) where: Base-Base interactions energy: -335.442 where: short stacking energy: -138.113 Base-Backbone interact. energy: 3.766 local terms energy: -133.633552 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -427.228432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.848585 (E_RNA) where: Base-Base interactions energy: -285.514 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.690 local terms energy: -144.644742 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -425.753302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.753302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.788672 (E_RNA) where: Base-Base interactions energy: -294.156 where: short stacking energy: -122.588 Base-Backbone interact. energy: 1.290 local terms energy: -133.922399 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -454.792690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.281842 (E_RNA) where: Base-Base interactions energy: -318.804 where: short stacking energy: -127.513 Base-Backbone interact. energy: -1.443 local terms energy: -136.034134 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -395.479722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.852461 (E_RNA) where: Base-Base interactions energy: -284.048 where: short stacking energy: -105.636 Base-Backbone interact. energy: -1.644 local terms energy: -113.161193 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -420.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456419 (E_RNA) where: Base-Base interactions energy: -300.632 where: short stacking energy: -116.848 Base-Backbone interact. energy: 0.493 local terms energy: -123.317383 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -28.520 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -373.741916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.832427 (E_RNA) where: Base-Base interactions energy: -264.845 where: short stacking energy: -105.210 Base-Backbone interact. energy: -1.225 local terms energy: -112.762581 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -534.762400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085211 (E_RNA) where: Base-Base interactions energy: -364.249 where: short stacking energy: -155.340 Base-Backbone interact. energy: -1.019 local terms energy: -169.817241 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -492.851653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866956 (E_RNA) where: Base-Base interactions energy: -337.140 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.577 local terms energy: -156.149450 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -495.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503303 (E_RNA) where: Base-Base interactions energy: -344.851 where: short stacking energy: -141.470 Base-Backbone interact. energy: -1.261 local terms energy: -149.390941 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -479.757344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.757344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.437325 (E_RNA) where: Base-Base interactions energy: -332.750 where: short stacking energy: -130.330 Base-Backbone interact. energy: -1.195 local terms energy: -147.492922 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -465.963418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.819436 (E_RNA) where: Base-Base interactions energy: -317.111 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.749 local terms energy: -149.959237 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -34.305 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -493.770763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.997620 (E_RNA) where: Base-Base interactions energy: -338.464 where: short stacking energy: -131.661 Base-Backbone interact. energy: -0.058 local terms energy: -155.475795 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -420.529523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.529523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.767326 (E_RNA) where: Base-Base interactions energy: -293.704 where: short stacking energy: -116.522 Base-Backbone interact. energy: -1.576 local terms energy: -129.487615 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -434.351230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.351230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.413765 (E_RNA) where: Base-Base interactions energy: -320.230 where: short stacking energy: -123.146 Base-Backbone interact. energy: -1.477 local terms energy: -115.706945 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -28.798 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: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -356.754519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456958 (E_RNA) where: Base-Base interactions energy: -246.117 where: short stacking energy: -98.074 Base-Backbone interact. energy: -0.742 local terms energy: -111.598635 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -390.703196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.489146 (E_RNA) where: Base-Base interactions energy: -288.989 where: short stacking energy: -108.995 Base-Backbone interact. energy: -1.060 local terms energy: -105.440277 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -522.448403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.448403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511481 (E_RNA) where: Base-Base interactions energy: -357.319 where: short stacking energy: -149.487 Base-Backbone interact. energy: 0.036 local terms energy: -165.228223 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.063 (S_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: 10 Temperature: 0.950000 Total energy: -496.614702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.614702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.857073 (E_RNA) where: Base-Base interactions energy: -349.317 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.983 local terms energy: -146.557305 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -481.132242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.132242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.726067 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.645 local terms energy: -132.910213 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -34.269 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -486.474464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.474464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130812 (E_RNA) where: Base-Base interactions energy: -338.104 where: short stacking energy: -136.035 Base-Backbone interact. energy: -1.199 local terms energy: -147.827288 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -30.557 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -517.245315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.323139 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -149.845 Base-Backbone interact. energy: -1.168 local terms energy: -152.336224 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.078 (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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -436.000157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.986016 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -134.800 Base-Backbone interact. energy: -1.306 local terms energy: -133.029813 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -32.154 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -488.546007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.546007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.575400 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.145 local terms energy: -139.742037 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -425.526583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.526583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.695473 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -113.957 Base-Backbone interact. energy: -1.173 local terms energy: -135.154342 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.736587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.736587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.313748 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.237 local terms energy: -121.782093 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -377.698398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.698398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.173308 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -104.605 Base-Backbone interact. energy: -1.041 local terms energy: -120.201480 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -523.260194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.418769 (E_RNA) where: Base-Base interactions energy: -351.390 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.645 local terms energy: -171.383914 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -501.589275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.665389 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.182 local terms energy: -154.729690 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -486.188683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.454738 (E_RNA) where: Base-Base interactions energy: -334.451 where: short stacking energy: -129.843 Base-Backbone interact. energy: 0.725 local terms energy: -152.729194 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -483.076197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589888 (E_RNA) where: Base-Base interactions energy: -340.762 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.237 local terms energy: -142.591427 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -481.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.390104 (E_RNA) where: Base-Base interactions energy: -350.525 where: short stacking energy: -131.189 Base-Backbone interact. energy: 1.273 local terms energy: -132.137857 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -450.439118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.439118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215815 (E_RNA) where: Base-Base interactions energy: -315.900 where: short stacking energy: -125.570 Base-Backbone interact. energy: -0.971 local terms energy: -135.344319 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -33.147 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: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -432.840497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.840497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.364153 (E_RNA) where: Base-Base interactions energy: -284.344 where: short stacking energy: -114.564 Base-Backbone interact. energy: 1.442 local terms energy: -151.461951 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -32.276 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -414.920867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.920867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.828371 (E_RNA) where: Base-Base interactions energy: -283.302 where: short stacking energy: -114.756 Base-Backbone interact. energy: 0.160 local terms energy: -132.686949 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -383.580629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.580629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.978534 (E_RNA) where: Base-Base interactions energy: -275.142 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.558 local terms energy: -112.277992 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -388.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.556225 (E_RNA) where: Base-Base interactions energy: -280.177 where: short stacking energy: -113.068 Base-Backbone interact. energy: 3.889 local terms energy: -113.268114 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -512.415023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039652 (E_RNA) where: Base-Base interactions energy: -363.533 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.945 local terms energy: -149.561674 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -35.441 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -510.564148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.564148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864128 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.407 local terms energy: -151.731104 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -483.041466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.041466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267870 (E_RNA) where: Base-Base interactions energy: -331.849 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.471 local terms energy: -150.948343 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -451.466200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.466200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917720 (E_RNA) where: Base-Base interactions energy: -310.530 where: short stacking energy: -124.376 Base-Backbone interact. energy: 0.241 local terms energy: -141.629190 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -506.701351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625111 (E_RNA) where: Base-Base interactions energy: -356.019 where: short stacking energy: -140.134 Base-Backbone interact. energy: 0.482 local terms energy: -152.088022 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -44.566 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -423.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514200 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -115.646 Base-Backbone interact. energy: 3.216 local terms energy: -136.723993 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -426.121933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.121933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.979073 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.414 local terms energy: -133.728574 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -446.357985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.357985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.059535 (E_RNA) where: Base-Base interactions energy: -316.570 where: short stacking energy: -119.656 Base-Backbone interact. energy: -1.255 local terms energy: -129.234212 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -365.828701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.828701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.311482 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -96.884 Base-Backbone interact. energy: -1.400 local terms energy: -105.127010 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -24.551 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -370.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897951 (E_RNA) where: Base-Base interactions energy: -256.028 where: short stacking energy: -92.897 Base-Backbone interact. energy: 2.134 local terms energy: -118.004247 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -516.407444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.407444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668917 (E_RNA) where: Base-Base interactions energy: -361.308 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.834 local terms energy: -155.526223 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -511.761206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.096036 (E_RNA) where: Base-Base interactions energy: -361.826 where: short stacking energy: -151.577 Base-Backbone interact. energy: 0.371 local terms energy: -150.641834 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -479.352922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.623047 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.620 local terms energy: -154.412979 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -524.727388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.727388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930328 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.238 local terms energy: -156.228830 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -454.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.166581 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.753 local terms energy: -143.370910 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -434.757833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.757833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.511416 (E_RNA) where: Base-Base interactions energy: -292.207 where: short stacking energy: -112.985 Base-Backbone interact. energy: -2.590 local terms energy: -141.713954 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -29.237 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -419.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.758202 (E_RNA) where: Base-Base interactions energy: -295.826 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.135 local terms energy: -125.797184 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -26.641 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.275455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.449100 (E_RNA) where: Base-Base interactions energy: -327.144 where: short stacking energy: -122.202 Base-Backbone interact. energy: 0.037 local terms energy: -131.341445 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -411.855387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.855387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.576940 (E_RNA) where: Base-Base interactions energy: -293.287 where: short stacking energy: -115.629 Base-Backbone interact. energy: -1.396 local terms energy: -122.894329 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -371.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365839 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.268 local terms energy: -110.671350 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -526.760727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815106 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.325 local terms energy: -162.735714 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -522.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.117366 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.575 local terms energy: -161.459388 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -541.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507178 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.743 local terms energy: -155.179639 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -473.209284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.209284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.397846 (E_RNA) where: Base-Base interactions energy: -335.240 where: short stacking energy: -131.097 Base-Backbone interact. energy: 1.209 local terms energy: -139.366981 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -453.106886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.106886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333999 (E_RNA) where: Base-Base interactions energy: -314.735 where: short stacking energy: -128.357 Base-Backbone interact. energy: 0.697 local terms energy: -140.296434 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -453.590923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.590923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128488 (E_RNA) where: Base-Base interactions energy: -317.917 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.797 local terms energy: -138.414238 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -476.925925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.925925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.774449 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -130.567 Base-Backbone interact. energy: -1.657 local terms energy: -136.032754 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -403.782950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.782950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.619597 (E_RNA) where: Base-Base interactions energy: -292.061 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.320 local terms energy: -116.238251 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -380.346550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.718679 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -110.956 Base-Backbone interact. energy: 0.639 local terms energy: -115.066598 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.261521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.261521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.361564 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -101.491 Base-Backbone interact. energy: 1.251 local terms energy: -126.065026 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -23.278 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -524.535740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.535740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.697418 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -151.224 Base-Backbone interact. energy: -1.107 local terms energy: -157.966388 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -35.299 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335159 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -143.060 Base-Backbone interact. energy: 0.718 local terms energy: -175.556355 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -484.665378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981773 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.919 local terms energy: -139.693092 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -483.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939494 (E_RNA) where: Base-Base interactions energy: -343.695 where: short stacking energy: -131.195 Base-Backbone interact. energy: -1.368 local terms energy: -138.876467 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.072 (S_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: 15 Temperature: 1.100000 Total energy: -468.413471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.325241 (E_RNA) where: Base-Base interactions energy: -327.092 where: short stacking energy: -126.243 Base-Backbone interact. energy: -1.190 local terms energy: -141.042969 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -443.599678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.599678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.773082 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -124.507 Base-Backbone interact. energy: 0.178 local terms energy: -131.554484 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -468.187160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.187160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379542 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -118.615 Base-Backbone interact. energy: -1.159 local terms energy: -150.616813 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -400.039980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.039980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.926347 (E_RNA) where: Base-Base interactions energy: -286.338 where: short stacking energy: -106.252 Base-Backbone interact. energy: 0.383 local terms energy: -115.971141 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -390.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.166087 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.542 local terms energy: -116.066871 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -352.370872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.370872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.614546 (E_RNA) where: Base-Base interactions energy: -243.756 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.025 local terms energy: -115.833735 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 7.244 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -566.148800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.148800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687454 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -152.465 Base-Backbone interact. energy: -1.416 local terms energy: -160.047210 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -510.910721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.910721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.665616 (E_RNA) where: Base-Base interactions energy: -357.786 where: short stacking energy: -141.306 Base-Backbone interact. energy: 1.059 local terms energy: -154.939209 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -36.008 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -492.581155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.581155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700222 (E_RNA) where: Base-Base interactions energy: -340.203 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.319 local terms energy: -152.178009 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.908079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.251691 (E_RNA) where: Base-Base interactions energy: -343.655 where: short stacking energy: -147.773 Base-Backbone interact. energy: 1.181 local terms energy: -138.777700 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -458.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.107854 (E_RNA) where: Base-Base interactions energy: -318.325 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.192 local terms energy: -140.590965 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -461.169588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386950 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.676 local terms energy: -137.504676 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -468.943870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.943870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.329456 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.941 local terms energy: -138.734537 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -405.780849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.780849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.758495 (E_RNA) where: Base-Base interactions energy: -285.439 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.799 local terms energy: -120.520744 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -417.119193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.119193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.051936 (E_RNA) where: Base-Base interactions energy: -299.112 where: short stacking energy: -114.527 Base-Backbone interact. energy: -1.649 local terms energy: -117.290978 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -379.512876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825998 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -105.107 Base-Backbone interact. energy: 0.100 local terms energy: -116.240922 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -585.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633327 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.634 local terms energy: -169.598388 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -501.384628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.384628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.604677 (E_RNA) where: Base-Base interactions energy: -349.647 where: short stacking energy: -140.008 Base-Backbone interact. energy: 0.478 local terms energy: -152.435685 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -495.858038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.605355 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -130.216 Base-Backbone interact. energy: -1.536 local terms energy: -152.328933 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -34.319 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -484.571825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.571825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232222 (E_RNA) where: Base-Base interactions energy: -337.853 where: short stacking energy: -138.106 Base-Backbone interact. energy: -1.037 local terms energy: -146.342238 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -461.722985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.486664 (E_RNA) where: Base-Base interactions energy: -317.527 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.919 local terms energy: -144.040550 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -496.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.471743 (E_RNA) where: Base-Base interactions energy: -355.842 where: short stacking energy: -122.899 Base-Backbone interact. energy: -2.065 local terms energy: -139.564804 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -495.337959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.098343 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.060 local terms energy: -140.542522 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -420.659124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.659124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.356511 (E_RNA) where: Base-Base interactions energy: -287.689 where: short stacking energy: -120.526 Base-Backbone interact. energy: -1.925 local terms energy: -134.742150 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.504 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: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -414.399972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.399972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.987656 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -110.332 Base-Backbone interact. energy: 2.352 local terms energy: -116.351473 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -380.760125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.147115 (E_RNA) where: Base-Base interactions energy: -293.291 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.930 local terms energy: -89.925777 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -588.264184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186801 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -159.883 Base-Backbone interact. energy: -2.109 local terms energy: -171.956277 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -520.196348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.604871 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -150.851 Base-Backbone interact. energy: 0.865 local terms energy: -151.904393 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -496.779662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.779662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711110 (E_RNA) where: Base-Base interactions energy: -346.355 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.553 local terms energy: -151.802656 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 2.931 (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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -499.654543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.654543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136932 (E_RNA) where: Base-Base interactions energy: -351.514 where: short stacking energy: -148.224 Base-Backbone interact. energy: 1.275 local terms energy: -150.897909 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -516.592024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.592024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836284 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -149.776 Base-Backbone interact. energy: -1.050 local terms energy: -142.335023 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -449.724179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.724179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.085004 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -110.159 Base-Backbone interact. energy: -2.097 local terms energy: -137.045102 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -495.801994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.509003 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.555 local terms energy: -135.486970 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -432.347462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.347462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.178646 (E_RNA) where: Base-Base interactions energy: -296.084 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.881 local terms energy: -138.214531 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -29.920 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -416.363975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.363975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.166667 (E_RNA) where: Base-Base interactions energy: -305.386 where: short stacking energy: -110.050 Base-Backbone interact. energy: -1.718 local terms energy: -113.062426 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 3.803 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -384.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.723495 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.326 local terms energy: -117.509761 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -26.748 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -582.757539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663677 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -153.017 Base-Backbone interact. energy: -2.278 local terms energy: -165.446356 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -511.056881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014226 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -145.584 Base-Backbone interact. energy: -1.635 local terms energy: -162.399564 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -39.487 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -504.539365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.756063 (E_RNA) where: Base-Base interactions energy: -345.235 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.205 local terms energy: -159.315653 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -519.552906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232280 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -145.658 Base-Backbone interact. energy: -1.422 local terms energy: -146.336994 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -460.084176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.084176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.042798 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -123.863 Base-Backbone interact. energy: 0.600 local terms energy: -151.202397 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -525.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.421600 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -150.137 Base-Backbone interact. energy: 1.070 local terms energy: -143.534744 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -441.062698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.062698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.450457 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -129.252 Base-Backbone interact. energy: 0.252 local terms energy: -128.196281 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -412.684811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.684811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588093 (E_RNA) where: Base-Base interactions energy: -291.449 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.447 local terms energy: -123.692396 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.958 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -394.517930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.517930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.708258 (E_RNA) where: Base-Base interactions energy: -285.415 where: short stacking energy: -119.629 Base-Backbone interact. energy: 1.643 local terms energy: -118.936392 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -388.194955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370391 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.335 local terms energy: -117.104583 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -586.507382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040994 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -156.129 Base-Backbone interact. energy: 0.089 local terms energy: -166.916474 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -535.164757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877325 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -155.050 Base-Backbone interact. energy: -1.241 local terms energy: -138.653035 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.301 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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -539.741052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.741052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.142967 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -146.334 Base-Backbone interact. energy: -2.691 local terms energy: -158.622606 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -488.374453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.374453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.970239 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.313 local terms energy: -145.724851 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -531.612313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.612313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089700 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -150.390 Base-Backbone interact. energy: -1.074 local terms energy: -143.784475 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.143 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -455.298916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.709143 (E_RNA) where: Base-Base interactions energy: -311.607 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.993 local terms energy: -143.108337 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -429.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.899136 (E_RNA) where: Base-Base interactions energy: -292.623 where: short stacking energy: -107.945 Base-Backbone interact. energy: 0.175 local terms energy: -144.450389 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -420.669463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.669463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.302851 (E_RNA) where: Base-Base interactions energy: -283.195 where: short stacking energy: -104.720 Base-Backbone interact. energy: -1.044 local terms energy: -137.064005 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -415.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.597782 (E_RNA) where: Base-Base interactions energy: -296.617 where: short stacking energy: -119.613 Base-Backbone interact. energy: 2.214 local terms energy: -127.194899 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -377.885288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.885288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517960 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.362 local terms energy: -115.612788 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -23.122 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -585.503084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525211 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -159.471 Base-Backbone interact. energy: -1.380 local terms energy: -162.701034 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -563.325497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434274 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.893 local terms energy: -163.386182 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -522.183384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555477 (E_RNA) where: Base-Base interactions energy: -372.253 where: short stacking energy: -150.287 Base-Backbone interact. energy: -2.034 local terms energy: -149.268585 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -38.911 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -550.033853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543436 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -139.451 Base-Backbone interact. energy: -1.016 local terms energy: -169.835698 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -496.718819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.718819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120735 (E_RNA) where: Base-Base interactions energy: -345.675 where: short stacking energy: -143.269 Base-Backbone interact. energy: 4.417 local terms energy: -155.862039 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -453.628212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.628212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.969036 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.396 local terms energy: -144.858447 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -440.118202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.118202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976607 (E_RNA) where: Base-Base interactions energy: -294.872 where: short stacking energy: -122.205 Base-Backbone interact. energy: -1.351 local terms energy: -145.753436 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.409 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -444.118284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.118284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.503663 (E_RNA) where: Base-Base interactions energy: -307.007 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.912 local terms energy: -136.584504 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -386.755943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.755943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958701 (E_RNA) where: Base-Base interactions energy: -287.759 where: short stacking energy: -94.928 Base-Backbone interact. energy: -1.144 local terms energy: -98.055726 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -398.115447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.115447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.432945 (E_RNA) where: Base-Base interactions energy: -282.360 where: short stacking energy: -105.593 Base-Backbone interact. energy: 0.185 local terms energy: -116.258267 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -597.150007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778832 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.369 local terms energy: -176.242719 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.653 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -566.355372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555094 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -155.666 Base-Backbone interact. energy: -2.354 local terms energy: -163.565514 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -574.584504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009645 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -156.346 Base-Backbone interact. energy: 2.850 local terms energy: -159.085926 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -505.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.335291 (E_RNA) where: Base-Base interactions energy: -361.660 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.553 local terms energy: -144.122922 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 1.114 (S_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: 22 Temperature: 1.100000 Total energy: -487.077294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.668605 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -154.172 Base-Backbone interact. energy: 0.025 local terms energy: -146.517609 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -41.429 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -456.497142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577128 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.408 local terms energy: -131.414062 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -455.458653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050591 (E_RNA) where: Base-Base interactions energy: -313.542 where: short stacking energy: -119.352 Base-Backbone interact. energy: 0.454 local terms energy: -142.962949 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -428.248246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.248246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.282461 (E_RNA) where: Base-Base interactions energy: -297.031 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.598 local terms energy: -133.653409 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -33.740 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: 22 Temperature: 1.300000 Total energy: -426.189905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.110637 (E_RNA) where: Base-Base interactions energy: -322.039 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.990 local terms energy: -104.081854 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.536 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -404.049607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.049607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.839507 (E_RNA) where: Base-Base interactions energy: -279.307 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.635 local terms energy: -126.897835 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -28.093 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -581.773457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362829 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -157.727 Base-Backbone interact. energy: 0.273 local terms energy: -172.341622 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -47.670 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -581.789208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.789208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241195 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -158.144 Base-Backbone interact. energy: -1.006 local terms energy: -159.970675 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -42.145 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -568.123387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193878 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -153.552 Base-Backbone interact. energy: -2.192 local terms energy: -164.457382 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -513.681982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.681982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993658 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.746 local terms energy: -154.842318 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -484.365546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.365546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578783 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -128.322 Base-Backbone interact. energy: -2.078 local terms energy: -133.473909 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -30.107 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -437.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.301450 (E_RNA) where: Base-Base interactions energy: -311.674 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.141 local terms energy: -126.486897 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -442.891743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.891743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.085873 (E_RNA) where: Base-Base interactions energy: -317.149 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.706 local terms energy: -129.231417 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -434.336819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.161481 (E_RNA) where: Base-Base interactions energy: -312.274 where: short stacking energy: -105.486 Base-Backbone interact. energy: 2.125 local terms energy: -128.012717 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -21.083 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -420.437941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.437941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.231316 (E_RNA) where: Base-Base interactions energy: -302.418 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.765 local terms energy: -118.048002 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -25.793 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: 23 Temperature: 1.350000 Total energy: -409.557111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.557111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.474830 (E_RNA) where: Base-Base interactions energy: -297.788 where: short stacking energy: -106.221 Base-Backbone interact. energy: 1.679 local terms energy: -115.366437 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -584.395801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887816 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -156.353 Base-Backbone interact. energy: 1.478 local terms energy: -158.352856 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -580.707499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.707499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880682 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -162.410 Base-Backbone interact. energy: -1.428 local terms energy: -166.347710 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -568.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849890 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.958 local terms energy: -161.384770 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.063 (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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.595513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955679 (E_RNA) where: Base-Base interactions energy: -359.695 where: short stacking energy: -147.613 Base-Backbone interact. energy: 0.558 local terms energy: -152.818314 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -480.769461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096598 (E_RNA) where: Base-Base interactions energy: -333.874 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.261 local terms energy: -145.961982 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -453.079020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.079020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188840 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.641 local terms energy: -142.918728 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -473.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.106696 (E_RNA) where: Base-Base interactions energy: -331.762 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.117 local terms energy: -142.227147 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -431.959993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.959993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953241 (E_RNA) where: Base-Base interactions energy: -300.305 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.568 local terms energy: -133.080899 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.812 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -423.070654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.070654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.954548 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -107.625 Base-Backbone interact. energy: 3.099 local terms energy: -128.731734 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -21.898 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -472.779500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.779500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.066351 (E_RNA) where: Base-Base interactions energy: -323.228 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.254 local terms energy: -150.583840 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -36.820 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: 25 Temperature: 0.900000 Total energy: -589.745939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.745939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387175 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -153.989 Base-Backbone interact. energy: -1.526 local terms energy: -171.943628 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -41.137 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: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -556.158722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.158722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468721 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -147.615 Base-Backbone interact. energy: 0.393 local terms energy: -153.576009 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -565.080239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401315 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -160.212 Base-Backbone interact. energy: -2.417 local terms energy: -150.500611 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -506.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685527 (E_RNA) where: Base-Base interactions energy: -351.490 where: short stacking energy: -139.105 Base-Backbone interact. energy: 1.126 local terms energy: -157.321526 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -468.037084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.037084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.164868 (E_RNA) where: Base-Base interactions energy: -326.456 where: short stacking energy: -134.185 Base-Backbone interact. energy: -1.705 local terms energy: -140.003469 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -479.228245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.228245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196258 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -135.494 Base-Backbone interact. energy: 0.269 local terms energy: -141.045950 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.400 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -427.263045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.263045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.112468 (E_RNA) where: Base-Base interactions energy: -309.380 where: short stacking energy: -118.975 Base-Backbone interact. energy: -2.047 local terms energy: -118.685829 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -26.994 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -421.730947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.730947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.563447 (E_RNA) where: Base-Base interactions energy: -300.778 where: short stacking energy: -121.301 Base-Backbone interact. energy: -0.222 local terms energy: -122.563865 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -26.447 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -426.286446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.083087 (E_RNA) where: Base-Base interactions energy: -297.315 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.824 local terms energy: -128.944826 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -478.516152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.681014 (E_RNA) where: Base-Base interactions energy: -333.755 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.362 local terms energy: -144.564535 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -583.103397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023436 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -152.482 Base-Backbone interact. energy: -1.562 local terms energy: -160.252798 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -43.120 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -566.548498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858352 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -141.760 Base-Backbone interact. energy: -1.995 local terms energy: -165.220237 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -570.066333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646690 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -154.874 Base-Backbone interact. energy: 0.016 local terms energy: -153.521948 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -498.950470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.479972 (E_RNA) where: Base-Base interactions energy: -348.649 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.553 local terms energy: -150.277533 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -503.915943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.915943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.725013 (E_RNA) where: Base-Base interactions energy: -365.803 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.552 local terms energy: -138.370632 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -464.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.484833 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.164 local terms energy: -143.374767 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -424.312870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.312870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534262 (E_RNA) where: Base-Base interactions energy: -311.946 where: short stacking energy: -123.791 Base-Backbone interact. energy: 2.816 local terms energy: -118.404785 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -406.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.440912 (E_RNA) where: Base-Base interactions energy: -282.493 where: short stacking energy: -113.298 Base-Backbone interact. energy: -1.471 local terms energy: -131.476613 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -435.098657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.098657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.077832 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.788 local terms energy: -124.765428 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -414.660922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.660922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.530331 (E_RNA) where: Base-Base interactions energy: -291.974 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.278 local terms energy: -123.278878 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -589.708839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682845 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -150.625 Base-Backbone interact. energy: 0.100 local terms energy: -167.084546 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -42.666 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -583.031700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478518 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -161.226 Base-Backbone interact. energy: 2.039 local terms energy: -167.701135 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -566.195699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656100 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -158.330 Base-Backbone interact. energy: -1.742 local terms energy: -164.780481 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -526.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.931581 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -137.625 Base-Backbone interact. energy: 0.792 local terms energy: -145.266821 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -476.899509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.559027 (E_RNA) where: Base-Base interactions energy: -325.374 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.564 local terms energy: -152.621520 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -43.347 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -439.677951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.111824 (E_RNA) where: Base-Base interactions energy: -309.383 where: short stacking energy: -124.865 Base-Backbone interact. energy: 1.721 local terms energy: -132.449785 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -443.793740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.793740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.808686 (E_RNA) where: Base-Base interactions energy: -317.342 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.006 local terms energy: -127.460556 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -452.332311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.332311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.169918 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -122.874 Base-Backbone interact. energy: -1.319 local terms energy: -127.249409 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -415.944296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.944296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131451 (E_RNA) where: Base-Base interactions energy: -301.478 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.466 local terms energy: -116.187971 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -24.048 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: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -427.828988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.828988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.629128 (E_RNA) where: Base-Base interactions energy: -306.925 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.705 local terms energy: -123.998776 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.984 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -596.462017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850659 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -162.842 Base-Backbone interact. energy: -1.604 local terms energy: -170.579405 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -584.128896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447113 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.730 local terms energy: -165.983425 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -555.882961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440698 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -161.137 Base-Backbone interact. energy: -1.375 local terms energy: -158.635870 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.844350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019952 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.919 local terms energy: -147.405891 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -483.564363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.564363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.286895 (E_RNA) where: Base-Base interactions energy: -334.230 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.906 local terms energy: -149.150811 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -446.458897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.458897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.910042 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.573 local terms energy: -147.114972 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -434.766518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.766518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.689452 (E_RNA) where: Base-Base interactions energy: -302.930 where: short stacking energy: -119.276 Base-Backbone interact. energy: 0.267 local terms energy: -134.026151 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -29.225 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -462.005118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.005118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.304095 (E_RNA) where: Base-Base interactions energy: -338.498 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.789 local terms energy: -123.017692 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -429.121344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.410893 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -119.608 Base-Backbone interact. energy: 0.196 local terms energy: -126.031102 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -388.628107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.628107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.061398 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.196 local terms energy: -126.036937 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -597.812247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280841 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -162.712 Base-Backbone interact. energy: -1.226 local terms energy: -172.990534 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -572.667871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710702 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -147.274 Base-Backbone interact. energy: -1.396 local terms energy: -170.857800 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.620 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -570.565371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.875506 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.631 local terms energy: -152.992127 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -555.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703404 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.470 local terms energy: -158.809500 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -483.666539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.666539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208057 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.387 local terms energy: -139.644667 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -439.798413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.798413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.711043 (E_RNA) where: Base-Base interactions energy: -310.367 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.232 local terms energy: -130.111679 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -441.125640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.125640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.504674 (E_RNA) where: Base-Base interactions energy: -303.631 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.255 local terms energy: -137.619124 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -476.353831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.943202 (E_RNA) where: Base-Base interactions energy: -352.446 where: short stacking energy: -136.261 Base-Backbone interact. energy: 1.962 local terms energy: -129.459036 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -37.060 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -402.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.406065 (E_RNA) where: Base-Base interactions energy: -274.844 where: short stacking energy: -116.129 Base-Backbone interact. energy: 0.292 local terms energy: -128.853619 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -379.448728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.448728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.193123 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -107.870 Base-Backbone interact. energy: -1.092 local terms energy: -97.148803 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -585.316414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976315 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -155.471 Base-Backbone interact. energy: -2.657 local terms energy: -171.226549 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.183 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -576.903954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905495 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -152.544 Base-Backbone interact. energy: -1.446 local terms energy: -167.285480 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -43.812 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -579.633555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853170 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.819 local terms energy: -155.994608 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -41.211 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -547.772377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835805 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -140.990 Base-Backbone interact. energy: -1.183 local terms energy: -155.114037 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -498.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280596 (E_RNA) where: Base-Base interactions energy: -346.207 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.324 local terms energy: -151.749126 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -447.253355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.253355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.090419 (E_RNA) where: Base-Base interactions energy: -325.438 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.044 local terms energy: -125.608707 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -477.630211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.470957 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -133.551 Base-Backbone interact. energy: 0.837 local terms energy: -124.230743 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -40.646 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -428.403767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.403767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.310129 (E_RNA) where: Base-Base interactions energy: -285.532 where: short stacking energy: -111.181 Base-Backbone interact. energy: 1.989 local terms energy: -145.766970 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -400.262621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.006222 (E_RNA) where: Base-Base interactions energy: -281.921 where: short stacking energy: -103.625 Base-Backbone interact. energy: 0.375 local terms energy: -119.459899 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -375.170555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.170555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607048 (E_RNA) where: Base-Base interactions energy: -269.120 where: short stacking energy: -107.162 Base-Backbone interact. energy: -0.123 local terms energy: -113.364251 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -598.892597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536885 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -162.111 Base-Backbone interact. energy: -2.257 local terms energy: -169.488434 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -575.723340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785241 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -147.714 Base-Backbone interact. energy: -1.340 local terms energy: -171.071394 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -572.100501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575939 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -153.339 Base-Backbone interact. energy: 0.385 local terms energy: -154.232234 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -547.169285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.169285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.270556 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -142.350 Base-Backbone interact. energy: 0.753 local terms energy: -161.120208 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -40.048 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -503.157020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.157020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318407 (E_RNA) where: Base-Base interactions energy: -347.971 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.172 local terms energy: -155.175352 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -497.002520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426498 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -128.978 Base-Backbone interact. energy: 0.672 local terms energy: -139.808409 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -435.713926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.713926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.428895 (E_RNA) where: Base-Base interactions energy: -308.922 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.963 local terms energy: -127.544702 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -33.406 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -414.823829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.823829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.306891 (E_RNA) where: Base-Base interactions energy: -299.750 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.338 local terms energy: -117.219117 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -17.132 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -447.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608881 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -129.251 Base-Backbone interact. energy: 0.977 local terms energy: -125.503442 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -30.636 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -376.573552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124172 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -109.306 Base-Backbone interact. energy: -0.981 local terms energy: -100.454067 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 5.551 (S_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: 32 Temperature: 0.900000 Total energy: -585.787974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507240 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -155.918 Base-Backbone interact. energy: 0.183 local terms energy: -174.962547 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -579.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.667451 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -163.627 Base-Backbone interact. energy: -3.029 local terms energy: -160.254234 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -570.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.071704 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -145.362 Base-Backbone interact. energy: -2.405 local terms energy: -156.904532 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -562.133549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508020 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.828 local terms energy: -142.058759 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.212 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -530.130017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832815 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -138.179 Base-Backbone interact. energy: 0.427 local terms energy: -146.286716 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -38.817 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -474.069389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.069389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.687456 (E_RNA) where: Base-Base interactions energy: -318.473 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.336 local terms energy: -155.878106 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -423.991491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.991491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.477105 (E_RNA) where: Base-Base interactions energy: -299.490 where: short stacking energy: -114.498 Base-Backbone interact. energy: 2.454 local terms energy: -128.441665 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -22.380 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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -419.045925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.045925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.215887 (E_RNA) where: Base-Base interactions energy: -296.668 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.611 local terms energy: -123.936764 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -24.016 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -430.335472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.335472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728651 (E_RNA) where: Base-Base interactions energy: -302.412 where: short stacking energy: -110.364 Base-Backbone interact. energy: 0.923 local terms energy: -129.239427 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -372.196187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.196187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.992658 (E_RNA) where: Base-Base interactions energy: -264.790 where: short stacking energy: -104.526 Base-Backbone interact. energy: 0.516 local terms energy: -109.718841 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -20.181 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -595.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996680 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -149.560 Base-Backbone interact. energy: -1.486 local terms energy: -168.569530 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -583.119378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709921 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.910 local terms energy: -156.905760 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -571.203313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409720 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.208 local terms energy: -161.115166 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -531.623924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.209773 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.380 local terms energy: -148.978641 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -565.971098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214392 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.039 local terms energy: -151.107772 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -481.197818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.197818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361941 (E_RNA) where: Base-Base interactions energy: -325.788 where: short stacking energy: -134.396 Base-Backbone interact. energy: 1.532 local terms energy: -157.106001 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -454.112117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.112117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961246 (E_RNA) where: Base-Base interactions energy: -316.613 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.489 local terms energy: -138.859211 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.803 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -420.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.221278 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -118.523 Base-Backbone interact. energy: 5.455 local terms energy: -132.901776 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -387.110005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.110005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.724519 (E_RNA) where: Base-Base interactions energy: -273.197 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.080 local terms energy: -116.447123 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -21.751 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -392.010210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.128185 (E_RNA) where: Base-Base interactions energy: -285.138 where: short stacking energy: -108.061 Base-Backbone interact. energy: 2.085 local terms energy: -113.074900 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -20.300 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -579.400506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529778 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -160.030 Base-Backbone interact. energy: -1.440 local terms energy: -170.999398 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -590.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468797 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -159.744 Base-Backbone interact. energy: -1.224 local terms energy: -162.273148 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -548.552097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.552097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110931 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -142.370 Base-Backbone interact. energy: -2.622 local terms energy: -157.284854 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -571.712446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339971 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -150.992 Base-Backbone interact. energy: -1.077 local terms energy: -164.290345 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -550.386377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037870 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -149.046 Base-Backbone interact. energy: -1.120 local terms energy: -139.823847 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -491.614450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.614450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006098 (E_RNA) where: Base-Base interactions energy: -335.653 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.588 local terms energy: -155.765198 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -450.191236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.191236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.171790 (E_RNA) where: Base-Base interactions energy: -305.754 where: short stacking energy: -119.497 Base-Backbone interact. energy: -1.393 local terms energy: -145.024550 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -31.145 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -440.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.461899 (E_RNA) where: Base-Base interactions energy: -317.682 where: short stacking energy: -121.510 Base-Backbone interact. energy: -1.427 local terms energy: -122.352079 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -428.242647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.242647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.779628 (E_RNA) where: Base-Base interactions energy: -314.334 where: short stacking energy: -107.662 Base-Backbone interact. energy: 0.490 local terms energy: -115.936264 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -434.869368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.869368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.601260 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -118.200 Base-Backbone interact. energy: 0.206 local terms energy: -113.149799 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -26.770 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -595.310364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235140 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -163.826 Base-Backbone interact. energy: -2.110 local terms energy: -168.004173 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -581.653025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275489 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -155.164 Base-Backbone interact. energy: -1.050 local terms energy: -171.249079 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -547.088495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921454 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -145.045 Base-Backbone interact. energy: -2.355 local terms energy: -151.154234 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -560.035823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248939 (E_RNA) where: Base-Base interactions energy: -383.121 where: short stacking energy: -150.473 Base-Backbone interact. energy: -2.030 local terms energy: -175.098176 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -541.641577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604057 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -150.632 Base-Backbone interact. energy: -1.153 local terms energy: -144.856921 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -486.177770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.305344 (E_RNA) where: Base-Base interactions energy: -343.000 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.719 local terms energy: -142.586844 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -451.988526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.510789 (E_RNA) where: Base-Base interactions energy: -318.816 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.986 local terms energy: -132.708663 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -419.588611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.588611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.862659 (E_RNA) where: Base-Base interactions energy: -289.295 where: short stacking energy: -113.077 Base-Backbone interact. energy: -1.785 local terms energy: -131.782709 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -414.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.758796 (E_RNA) where: Base-Base interactions energy: -291.984 where: short stacking energy: -119.411 Base-Backbone interact. energy: 0.129 local terms energy: -123.903564 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -31.586 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -389.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.724464 (E_RNA) where: Base-Base interactions energy: -285.596 where: short stacking energy: -121.202 Base-Backbone interact. energy: -1.564 local terms energy: -104.563747 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -28.261 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.150654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368918 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -158.384 Base-Backbone interact. energy: -2.409 local terms energy: -169.833552 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -570.315870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.315870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012459 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -162.460 Base-Backbone interact. energy: -2.274 local terms energy: -156.318633 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -573.027788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524368 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -154.199 Base-Backbone interact. energy: 1.364 local terms energy: -156.765011 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -530.964667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.964667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.381407 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.366 local terms energy: -150.777929 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -520.683658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.683658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403958 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.199 local terms energy: -145.926517 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -43.320 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -485.382010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.382010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.545814 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -147.143 Base-Backbone interact. energy: 3.232 local terms energy: -151.577453 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -476.444145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.444145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713495 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.933 local terms energy: -133.952576 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -426.992995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.992995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.638293 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.582 local terms energy: -129.811599 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 3.645 (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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -390.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.961105 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.490 local terms energy: -112.708506 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -399.336550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.336550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.772512 (E_RNA) where: Base-Base interactions energy: -299.786 where: short stacking energy: -118.707 Base-Backbone interact. energy: 1.021 local terms energy: -103.007606 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -23.326 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -583.846138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708573 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.516 local terms energy: -162.148761 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -574.229939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327120 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -155.377 Base-Backbone interact. energy: -3.053 local terms energy: -155.903675 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -564.511797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376597 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -162.915 Base-Backbone interact. energy: -1.489 local terms energy: -149.832724 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -536.981117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.788834 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.883 local terms energy: -155.164500 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -525.658258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.658258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.828500 (E_RNA) where: Base-Base interactions energy: -384.022 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.112 local terms energy: -141.695166 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.170 (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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -479.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861625 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.098 local terms energy: -140.924756 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -475.862515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.862515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412026 (E_RNA) where: Base-Base interactions energy: -339.176 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.660 local terms energy: -136.576548 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -426.024106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.024106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.461178 (E_RNA) where: Base-Base interactions energy: -302.941 where: short stacking energy: -123.101 Base-Backbone interact. energy: -1.018 local terms energy: -125.502634 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -22.415 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -394.002701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.400252 (E_RNA) where: Base-Base interactions energy: -269.734 where: short stacking energy: -108.922 Base-Backbone interact. energy: -0.558 local terms energy: -126.108758 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -27.259 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -418.145148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.145148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.196468 (E_RNA) where: Base-Base interactions energy: -294.445 where: short stacking energy: -116.004 Base-Backbone interact. energy: -1.485 local terms energy: -123.266198 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -598.454064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866860 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.843 local terms energy: -165.208763 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.535499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.535499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991084 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -149.131 Base-Backbone interact. energy: -1.243 local terms energy: -163.425544 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -559.870756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.870756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119598 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -145.018 Base-Backbone interact. energy: -1.002 local terms energy: -158.155757 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -556.835791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910258 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -153.333 Base-Backbone interact. energy: 1.019 local terms energy: -151.819592 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -523.670434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076811 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.576 local terms energy: -146.145228 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -36.471 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -469.505791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.505791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876988 (E_RNA) where: Base-Base interactions energy: -326.415 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.557 local terms energy: -143.905711 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -487.479365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834333 (E_RNA) where: Base-Base interactions energy: -354.654 where: short stacking energy: -140.321 Base-Backbone interact. energy: -1.325 local terms energy: -131.854782 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -411.183618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.183618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.360907 (E_RNA) where: Base-Base interactions energy: -294.479 where: short stacking energy: -125.532 Base-Backbone interact. energy: 0.468 local terms energy: -121.349943 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 4.177 (S_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: 38 Temperature: 1.300000 Total energy: -405.770200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.350897 (E_RNA) where: Base-Base interactions energy: -277.606 where: short stacking energy: -104.512 Base-Backbone interact. energy: 0.411 local terms energy: -130.156511 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -394.734179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.401570 (E_RNA) where: Base-Base interactions energy: -273.864 where: short stacking energy: -98.934 Base-Backbone interact. energy: 0.441 local terms energy: -122.978757 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -22.631 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -611.652547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071694 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -161.311 Base-Backbone interact. energy: 0.851 local terms energy: -168.970489 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.074 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: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.587241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418541 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -159.560 Base-Backbone interact. energy: -1.307 local terms energy: -169.035019 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.691 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -565.517026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990870 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -154.369 Base-Backbone interact. energy: -1.562 local terms energy: -161.732863 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -558.712512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966333 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -153.864 Base-Backbone interact. energy: 0.130 local terms energy: -152.173477 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -527.761048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.761048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.520665 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -136.370 Base-Backbone interact. energy: 0.041 local terms energy: -153.903418 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -507.197487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317451 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -150.242 Base-Backbone interact. energy: -1.095 local terms energy: -136.416203 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -465.059760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.059760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.138411 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -131.968 Base-Backbone interact. energy: 2.259 local terms energy: -146.248952 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -453.523642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.598852 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.851 local terms energy: -128.429412 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -28.431 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: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -410.065290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.065290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787869 (E_RNA) where: Base-Base interactions energy: -300.305 where: short stacking energy: -104.189 Base-Backbone interact. energy: 0.140 local terms energy: -114.623265 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -391.995727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.995727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541358 (E_RNA) where: Base-Base interactions energy: -276.438 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.325 local terms energy: -115.777912 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562514 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.240 local terms energy: -174.526862 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -584.637740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873510 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -153.251 Base-Backbone interact. energy: -1.693 local terms energy: -171.819240 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -575.919711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987034 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -160.976 Base-Backbone interact. energy: -1.197 local terms energy: -162.436690 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -550.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344860 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.559 local terms energy: -155.747644 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.281 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -523.497054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827961 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -161.299 Base-Backbone interact. energy: 0.649 local terms energy: -145.496452 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -41.130 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -531.922370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.922370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774639 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -148.477 Base-Backbone interact. energy: 5.143 local terms energy: -138.176297 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -434.697843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.697843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.918233 (E_RNA) where: Base-Base interactions energy: -298.748 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.027 local terms energy: -137.143689 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.832187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.832187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.077529 (E_RNA) where: Base-Base interactions energy: -321.498 where: short stacking energy: -131.108 Base-Backbone interact. energy: 0.302 local terms energy: -131.881550 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -417.814628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.814628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585518 (E_RNA) where: Base-Base interactions energy: -300.143 where: short stacking energy: -113.911 Base-Backbone interact. energy: 0.118 local terms energy: -121.560337 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -391.829985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.198927 (E_RNA) where: Base-Base interactions energy: -277.080 where: short stacking energy: -116.095 Base-Backbone interact. energy: 0.607 local terms energy: -116.725694 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -18.908 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640698 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -148.232 Base-Backbone interact. energy: -2.085 local terms energy: -160.006165 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -590.457766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793135 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -160.492 Base-Backbone interact. energy: -2.321 local terms energy: -168.655068 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -570.294869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.595385 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.555 local terms energy: -154.714012 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.995 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -562.742867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005165 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -150.961 Base-Backbone interact. energy: 0.493 local terms energy: -163.418735 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -46.816 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -507.991057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.991057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.255104 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.561 local terms energy: -137.072838 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -522.198974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.198974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.820456 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -126.782 Base-Backbone interact. energy: -1.709 local terms energy: -140.263598 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.728 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -456.061467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.061467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.125578 (E_RNA) where: Base-Base interactions energy: -329.070 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.918 local terms energy: -128.136927 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -30.887 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -432.881342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.881342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.550473 (E_RNA) where: Base-Base interactions energy: -296.573 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.260 local terms energy: -136.717470 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -415.330069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.330069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.041412 (E_RNA) where: Base-Base interactions energy: -305.157 where: short stacking energy: -103.860 Base-Backbone interact. energy: -1.096 local terms energy: -111.788117 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 2.711 (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: 41 Temperature: 1.350000 Total energy: -402.477147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.477147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.144660 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.863 local terms energy: -124.553423 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -583.374668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.641741 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -161.836 Base-Backbone interact. energy: -1.948 local terms energy: -158.564477 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -592.094106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.094106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349152 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.512 local terms energy: -168.699529 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -573.159216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943648 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -157.063 Base-Backbone interact. energy: -2.229 local terms energy: -150.305261 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -566.639548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467404 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -157.622 Base-Backbone interact. energy: -1.135 local terms energy: -146.238769 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -526.872573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.872573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986259 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -150.457 Base-Backbone interact. energy: -1.977 local terms energy: -159.676466 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 1.114 (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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -540.772741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.772741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184994 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -160.488 Base-Backbone interact. energy: -1.054 local terms energy: -141.686596 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -46.594 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -448.706858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.706858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.163561 (E_RNA) where: Base-Base interactions energy: -311.501 where: short stacking energy: -130.144 Base-Backbone interact. energy: 1.480 local terms energy: -140.142791 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -441.345556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.345556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115263 (E_RNA) where: Base-Base interactions energy: -315.154 where: short stacking energy: -127.636 Base-Backbone interact. energy: -0.590 local terms energy: -126.370776 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -35.335 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -397.099064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.099064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818864 (E_RNA) where: Base-Base interactions energy: -295.132 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.204 local terms energy: -102.483164 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -365.483959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.313480 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -101.634 Base-Backbone interact. energy: -1.938 local terms energy: -107.464448 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -24.953 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: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -584.887359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414725 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -156.960 Base-Backbone interact. energy: -1.477 local terms energy: -165.414424 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -585.442065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564466 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -154.900 Base-Backbone interact. energy: -1.062 local terms energy: -162.753743 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.033 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -573.244334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170178 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -162.777 Base-Backbone interact. energy: -1.142 local terms energy: -159.585566 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -569.543732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093966 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -150.735 Base-Backbone interact. energy: 1.777 local terms energy: -169.988975 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -530.654704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587698 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.777 local terms energy: -133.754381 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -535.333845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053967 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -145.205 Base-Backbone interact. energy: -3.400 local terms energy: -143.405779 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -467.240615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.993584 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -135.864 Base-Backbone interact. energy: 0.492 local terms energy: -131.444015 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -408.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.570882 (E_RNA) where: Base-Base interactions energy: -294.657 where: short stacking energy: -107.081 Base-Backbone interact. energy: -1.006 local terms energy: -112.907980 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -442.439612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.439612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.646852 (E_RNA) where: Base-Base interactions energy: -295.949 where: short stacking energy: -120.304 Base-Backbone interact. energy: 1.128 local terms energy: -147.826215 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -375.637036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.637036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.752286 (E_RNA) where: Base-Base interactions energy: -274.303 where: short stacking energy: -96.622 Base-Backbone interact. energy: -1.582 local terms energy: -102.867724 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -21.716 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -599.257709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844336 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -150.690 Base-Backbone interact. energy: -1.139 local terms energy: -162.558067 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -43.793 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -570.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075586 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -159.923 Base-Backbone interact. energy: -1.361 local terms energy: -157.477453 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -567.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116339 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -162.855 Base-Backbone interact. energy: -1.262 local terms energy: -160.588051 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -567.082470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823767 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -144.756 Base-Backbone interact. energy: -1.371 local terms energy: -160.536381 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -552.466716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873599 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -135.287 Base-Backbone interact. energy: 0.805 local terms energy: -162.118944 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -551.407471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303275 (E_RNA) where: Base-Base interactions energy: -404.912 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.310 local terms energy: -147.080476 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -473.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421200 (E_RNA) where: Base-Base interactions energy: -327.012 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.179 local terms energy: -147.229948 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -39.270 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -403.876458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.462548 (E_RNA) where: Base-Base interactions energy: -288.045 where: short stacking energy: -109.587 Base-Backbone interact. energy: -0.726 local terms energy: -115.691830 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -371.908812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.908812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.455169 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -98.926 Base-Backbone interact. energy: -1.369 local terms energy: -108.730955 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -18.881 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: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -433.456266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.776972 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.640 local terms energy: -130.569640 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -587.745198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157332 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.762 local terms energy: -163.826773 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -583.366224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520529 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -158.916 Base-Backbone interact. energy: -2.056 local terms energy: -167.202648 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -566.044140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899676 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -159.963 Base-Backbone interact. energy: -1.321 local terms energy: -151.659647 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -558.601744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.733944 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -149.400 Base-Backbone interact. energy: -1.129 local terms energy: -152.753186 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -553.602717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700856 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -151.129 Base-Backbone interact. energy: -1.155 local terms energy: -152.808912 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -530.473880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.771613 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -142.561 Base-Backbone interact. energy: 1.541 local terms energy: -131.857821 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -454.335374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.100705 (E_RNA) where: Base-Base interactions energy: -328.532 where: short stacking energy: -126.546 Base-Backbone interact. energy: -1.544 local terms energy: -126.025098 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.402 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -414.556858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.485062 (E_RNA) where: Base-Base interactions energy: -299.597 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.741 local terms energy: -121.146802 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 6.928 (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: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -413.332413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.332413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.585344 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -117.942 Base-Backbone interact. energy: 5.444 local terms energy: -117.926209 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.204 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -430.040443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.040443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.909420 (E_RNA) where: Base-Base interactions energy: -301.692 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.276 local terms energy: -128.941612 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -584.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735020 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -151.017 Base-Backbone interact. energy: -2.040 local terms energy: -160.597149 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.782 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: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -579.747935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042694 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -152.632 Base-Backbone interact. energy: -1.682 local terms energy: -166.912845 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -566.769409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029310 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -161.944 Base-Backbone interact. energy: -1.628 local terms energy: -150.800527 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -555.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166891 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.222 local terms energy: -157.671722 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -539.319019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.319019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.549210 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -147.631 Base-Backbone interact. energy: 0.265 local terms energy: -152.460007 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -544.841982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194364 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -149.151 Base-Backbone interact. energy: -1.828 local terms energy: -144.238974 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -446.491448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.491448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.946677 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.651 local terms energy: -125.255417 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -442.104732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.104732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008135 (E_RNA) where: Base-Base interactions energy: -324.130 where: short stacking energy: -123.728 Base-Backbone interact. energy: 0.851 local terms energy: -120.729170 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -26.561 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: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -446.027498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.027498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.839269 (E_RNA) where: Base-Base interactions energy: -319.021 where: short stacking energy: -130.949 Base-Backbone interact. energy: 0.846 local terms energy: -128.664595 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -402.490002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.490002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.883434 (E_RNA) where: Base-Base interactions energy: -298.995 where: short stacking energy: -104.087 Base-Backbone interact. energy: 0.098 local terms energy: -103.986497 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -594.911504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956294 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.690 local terms energy: -158.078524 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.521 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -585.030016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269435 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -158.568 Base-Backbone interact. energy: 0.105 local terms energy: -151.624878 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -561.278361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.072544 (E_RNA) where: Base-Base interactions energy: -395.322 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.550 local terms energy: -166.200645 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -45.177 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.488464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.488464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713175 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.600 local terms energy: -169.094417 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -534.816974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.816974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.810370 (E_RNA) where: Base-Base interactions energy: -382.655 where: short stacking energy: -141.992 Base-Backbone interact. energy: -1.056 local terms energy: -152.098725 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.409 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -534.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270563 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -133.711 Base-Backbone interact. energy: 0.560 local terms energy: -147.776775 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -447.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.374620 (E_RNA) where: Base-Base interactions energy: -311.063 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.145 local terms energy: -137.166346 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -24.570 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: 47 Temperature: 1.250000 Total energy: -451.239410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.732489 (E_RNA) where: Base-Base interactions energy: -302.525 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.524 local terms energy: -148.683820 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -412.486482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.486482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.220581 (E_RNA) where: Base-Base interactions energy: -301.664 where: short stacking energy: -117.226 Base-Backbone interact. energy: 1.394 local terms energy: -116.949950 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -431.269968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.269968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.947221 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -109.917 Base-Backbone interact. energy: 0.523 local terms energy: -127.148234 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -26.814 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -597.482785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060963 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -163.552 Base-Backbone interact. energy: -1.007 local terms energy: -159.010053 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -44.375 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -583.766049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546518 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.864 local terms energy: -150.689060 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -581.044758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450616 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -162.522 Base-Backbone interact. energy: 2.075 local terms energy: -167.376320 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -566.051933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874453 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -160.150 Base-Backbone interact. energy: -1.518 local terms energy: -151.500746 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -548.950432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350303 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -151.676 Base-Backbone interact. energy: -2.684 local terms energy: -136.811076 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -534.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266917 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -144.171 Base-Backbone interact. energy: -1.071 local terms energy: -145.506504 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -469.607947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295767 (E_RNA) where: Base-Base interactions energy: -335.619 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.419 local terms energy: -134.257664 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -428.328060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.328060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.627918 (E_RNA) where: Base-Base interactions energy: -307.906 where: short stacking energy: -114.874 Base-Backbone interact. energy: 0.954 local terms energy: -121.675296 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -414.599664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.961409 (E_RNA) where: Base-Base interactions energy: -305.653 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.974 local terms energy: -112.333758 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -418.809300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.809300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.046926 (E_RNA) where: Base-Base interactions energy: -301.688 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.699 local terms energy: -118.660212 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -24.746 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -602.861954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872170 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -152.438 Base-Backbone interact. energy: -1.005 local terms energy: -162.025857 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -45.985 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -586.679663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064396 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -168.370 Base-Backbone interact. energy: -1.382 local terms energy: -152.745352 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -572.434655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078633 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -149.411 Base-Backbone interact. energy: -1.511 local terms energy: -165.018241 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -551.028348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783152 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -153.770 Base-Backbone interact. energy: -1.555 local terms energy: -153.430004 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -554.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902901 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -148.613 Base-Backbone interact. energy: -2.069 local terms energy: -151.900170 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -544.498030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038760 (E_RNA) where: Base-Base interactions energy: -397.997 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.976 local terms energy: -146.065559 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -463.246877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.014627 (E_RNA) where: Base-Base interactions energy: -321.188 where: short stacking energy: -136.859 Base-Backbone interact. energy: 0.026 local terms energy: -142.852894 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -440.558422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.558422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.316710 (E_RNA) where: Base-Base interactions energy: -316.366 where: short stacking energy: -128.321 Base-Backbone interact. energy: 3.015 local terms energy: -129.965004 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.350 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -424.554279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.554279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.428987 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -114.823 Base-Backbone interact. energy: 3.927 local terms energy: -125.583993 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -412.960975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.960975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.251498 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -106.594 Base-Backbone interact. energy: 1.619 local terms energy: -115.514456 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -589.520613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841416 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.615 local terms energy: -172.388997 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -591.499242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.237915 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.548 local terms energy: -169.504232 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -551.866407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107520 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.896 local terms energy: -156.762514 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -557.367522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601031 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -143.642 Base-Backbone interact. energy: -1.474 local terms energy: -154.172017 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -551.283943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190856 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -153.156 Base-Backbone interact. energy: -1.541 local terms energy: -144.833983 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -550.276236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671135 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -151.261 Base-Backbone interact. energy: -1.011 local terms energy: -147.513169 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -38.056 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -464.929107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.029234 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -126.989 Base-Backbone interact. energy: 0.153 local terms energy: -131.888270 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.100 (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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -437.954501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.954501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.366578 (E_RNA) where: Base-Base interactions energy: -319.392 where: short stacking energy: -120.161 Base-Backbone interact. energy: 1.781 local terms energy: -121.755462 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -29.762 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -442.230748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.230748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262257 (E_RNA) where: Base-Base interactions energy: -321.604 where: short stacking energy: -113.640 Base-Backbone interact. energy: -1.167 local terms energy: -120.491164 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -406.488122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.488122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.880965 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.624 local terms energy: -124.493301 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -591.881071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517449 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -155.313 Base-Backbone interact. energy: -1.351 local terms energy: -173.775203 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -46.195 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.709813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832707 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -158.068 Base-Backbone interact. energy: 1.812 local terms energy: -165.057169 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -544.923033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543039 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.111 local terms energy: -164.673713 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -555.072868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415980 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -148.667 Base-Backbone interact. energy: 0.847 local terms energy: -143.430188 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -549.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744745 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -153.543 Base-Backbone interact. energy: 0.038 local terms energy: -141.457954 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -545.735223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.855718 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -151.438 Base-Backbone interact. energy: -1.318 local terms energy: -153.174203 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.840 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -480.280870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.604410 (E_RNA) where: Base-Base interactions energy: -336.078 where: short stacking energy: -137.423 Base-Backbone interact. energy: -0.792 local terms energy: -143.734323 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -467.207981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.207981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099565 (E_RNA) where: Base-Base interactions energy: -339.703 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.815 local terms energy: -127.580904 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -426.384532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.384532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.227108 (E_RNA) where: Base-Base interactions energy: -299.539 where: short stacking energy: -110.716 Base-Backbone interact. energy: -0.046 local terms energy: -128.641293 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 1.843 (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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -422.382653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.382653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.099112 (E_RNA) where: Base-Base interactions energy: -298.101 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.236 local terms energy: -127.762341 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -601.801410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401948 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -166.489 Base-Backbone interact. energy: -1.372 local terms energy: -162.578547 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.628 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.522007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923489 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -163.017 Base-Backbone interact. energy: -3.160 local terms energy: -173.014722 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -565.435206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754718 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -156.113 Base-Backbone interact. energy: -1.132 local terms energy: -163.142014 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -534.596733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.596733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875393 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -147.162 Base-Backbone interact. energy: 0.026 local terms energy: -137.197050 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -553.802092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134974 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -150.766 Base-Backbone interact. energy: 0.278 local terms energy: -160.080852 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -544.339751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967947 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.746 local terms energy: -146.261164 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -474.368303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.368303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399052 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.374 local terms energy: -145.012604 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -480.412796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.549492 (E_RNA) where: Base-Base interactions energy: -345.139 where: short stacking energy: -140.311 Base-Backbone interact. energy: 3.077 local terms energy: -139.487076 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -439.705887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.705887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.698420 (E_RNA) where: Base-Base interactions energy: -315.371 where: short stacking energy: -123.389 Base-Backbone interact. energy: -1.215 local terms energy: -126.112853 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -400.552909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.552909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.432762 (E_RNA) where: Base-Base interactions energy: -294.819 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.046 local terms energy: -109.568144 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -589.150226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437752 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -156.768 Base-Backbone interact. energy: -1.182 local terms energy: -165.911867 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -592.126581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770943 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -159.092 Base-Backbone interact. energy: -1.813 local terms energy: -164.060147 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -568.960548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397732 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -143.343 Base-Backbone interact. energy: -1.233 local terms energy: -158.563304 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -561.829598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906014 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -156.321 Base-Backbone interact. energy: -2.480 local terms energy: -145.774252 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -517.874565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.874565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248488 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -137.151 Base-Backbone interact. energy: -1.469 local terms energy: -145.317842 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -545.861337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113181 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -145.730 Base-Backbone interact. energy: 0.320 local terms energy: -148.381029 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -42.619 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -469.268187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234096 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.033 local terms energy: -141.091565 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -464.142556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.142556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.233626 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -124.432 Base-Backbone interact. energy: 0.941 local terms energy: -123.688006 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -31.582 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -431.535536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086572 (E_RNA) where: Base-Base interactions energy: -319.632 where: short stacking energy: -117.813 Base-Backbone interact. energy: 2.021 local terms energy: -118.475290 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -400.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.176832 (E_RNA) where: Base-Base interactions energy: -288.230 where: short stacking energy: -102.422 Base-Backbone interact. energy: 0.342 local terms energy: -114.288746 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -22.517 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -597.302305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983189 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -160.890 Base-Backbone interact. energy: -1.169 local terms energy: -172.215285 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -583.326936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614551 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.695 local terms energy: -159.924304 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 1.288 (S_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: 54 Temperature: 1.000000 Total energy: -563.180189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124278 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -147.888 Base-Backbone interact. energy: -1.754 local terms energy: -154.925964 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -558.357647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797473 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -149.804 Base-Backbone interact. energy: -1.108 local terms energy: -151.256135 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -547.336629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271494 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -149.664 Base-Backbone interact. energy: 1.590 local terms energy: -141.904163 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -42.969 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -497.373550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.373550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.795391 (E_RNA) where: Base-Base interactions energy: -358.843 where: short stacking energy: -140.170 Base-Backbone interact. energy: -2.006 local terms energy: -137.945858 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -40.130 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -462.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.170968 (E_RNA) where: Base-Base interactions energy: -333.230 where: short stacking energy: -125.555 Base-Backbone interact. energy: 1.489 local terms energy: -131.429402 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -474.656042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.656042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.501252 (E_RNA) where: Base-Base interactions energy: -321.797 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.119 local terms energy: -153.584981 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -418.673757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.673757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945708 (E_RNA) where: Base-Base interactions energy: -298.043 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.586 local terms energy: -123.316974 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -397.376511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.376511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.613224 (E_RNA) where: Base-Base interactions energy: -279.088 where: short stacking energy: -100.857 Base-Backbone interact. energy: 1.862 local terms energy: -121.387164 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -18.859 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -592.949904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438081 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -164.792 Base-Backbone interact. energy: -1.218 local terms energy: -166.743437 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -45.023 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -592.162743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524584 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -165.248 Base-Backbone interact. energy: -1.074 local terms energy: -158.024356 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -566.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688484 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -155.860 Base-Backbone interact. energy: 0.066 local terms energy: -150.418211 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -41.453 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: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -572.886489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957925 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -159.015 Base-Backbone interact. energy: -1.241 local terms energy: -164.868034 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -553.569369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851420 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -149.218 Base-Backbone interact. energy: -1.510 local terms energy: -153.653275 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.009655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.009655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837787 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -142.154 Base-Backbone interact. energy: -1.403 local terms energy: -148.771252 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -456.499282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044759 (E_RNA) where: Base-Base interactions energy: -334.455 where: short stacking energy: -120.399 Base-Backbone interact. energy: -1.291 local terms energy: -121.299615 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -434.816354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.816354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.109355 (E_RNA) where: Base-Base interactions energy: -300.658 where: short stacking energy: -112.211 Base-Backbone interact. energy: -1.668 local terms energy: -134.784184 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -34.446 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -442.382452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.382452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.969594 (E_RNA) where: Base-Base interactions energy: -294.276 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.149 local terms energy: -148.545169 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -410.450144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.450144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.819228 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -113.245 Base-Backbone interact. energy: 2.433 local terms energy: -121.679504 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -24.942 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -605.021412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451568 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -164.446 Base-Backbone interact. energy: -1.586 local terms energy: -165.622253 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -575.492618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596857 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.565 local terms energy: -148.185226 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -573.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417675 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.560 local terms energy: -150.536249 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -563.472260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883391 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -160.173 Base-Backbone interact. energy: -2.012 local terms energy: -141.790369 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -550.346844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.970113 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -147.879 Base-Backbone interact. energy: -2.085 local terms energy: -155.295454 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -40.699 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -512.890669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806857 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.553 local terms energy: -145.534799 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -484.489987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.489987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.945515 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -138.637 Base-Backbone interact. energy: 2.174 local terms energy: -140.442943 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -432.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.697027 (E_RNA) where: Base-Base interactions energy: -314.565 where: short stacking energy: -123.903 Base-Backbone interact. energy: -1.403 local terms energy: -118.729002 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -29.255 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -440.867823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.867823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059021 (E_RNA) where: Base-Base interactions energy: -303.775 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.557 local terms energy: -136.726868 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -409.009243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.009243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.466663 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -107.823 Base-Backbone interact. energy: 1.147 local terms energy: -125.244421 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -19.154 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -602.868111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676601 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -157.366 Base-Backbone interact. energy: -1.425 local terms energy: -169.524725 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -578.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259172 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -151.763 Base-Backbone interact. energy: 0.111 local terms energy: -155.772724 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -568.208032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228448 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -146.024 Base-Backbone interact. energy: -1.248 local terms energy: -153.222445 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -41.740 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -565.335231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036140 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -153.171 Base-Backbone interact. energy: 0.586 local terms energy: -156.025660 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -558.309992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.309992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.733348 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -145.536 Base-Backbone interact. energy: -2.170 local terms energy: -143.008424 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.496 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -524.921766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.921766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014711 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -146.320 Base-Backbone interact. energy: -1.457 local terms energy: -148.774400 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.093 (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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -473.929441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.871261 (E_RNA) where: Base-Base interactions energy: -346.415 where: short stacking energy: -134.337 Base-Backbone interact. energy: 0.087 local terms energy: -131.543830 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -457.207303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.207303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.528723 (E_RNA) where: Base-Base interactions energy: -327.274 where: short stacking energy: -119.526 Base-Backbone interact. energy: 0.700 local terms energy: -130.955275 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -441.930304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.930304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.274320 (E_RNA) where: Base-Base interactions energy: -313.606 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.032 local terms energy: -128.636109 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -438.266122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.070885 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -121.893 Base-Backbone interact. energy: -1.470 local terms energy: -116.145704 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -24.420 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -587.594605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986604 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.293 local terms energy: -165.146431 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -585.382536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921846 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.157 local terms energy: -163.548707 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -569.963190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540918 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -150.680 Base-Backbone interact. energy: -1.233 local terms energy: -148.652580 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.832 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626967 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -153.932 Base-Backbone interact. energy: -1.496 local terms energy: -163.038329 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -46.533 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -568.131749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282079 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -154.854 Base-Backbone interact. energy: -1.732 local terms energy: -162.129872 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -553.858714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.858714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167244 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.633 local terms energy: -139.236729 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -465.832073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.832073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506070 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -114.671 Base-Backbone interact. energy: 1.746 local terms energy: -138.109980 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -29.850 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -463.957819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.144736 (E_RNA) where: Base-Base interactions energy: -333.923 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.731 local terms energy: -129.490445 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -452.186031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.186031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.651350 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -125.444 Base-Backbone interact. energy: 3.425 local terms energy: -142.715129 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -430.656476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.656476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.246066 (E_RNA) where: Base-Base interactions energy: -312.241 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.013 local terms energy: -120.991975 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -23.211 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -594.802527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.802527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459284 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.982 local terms energy: -148.793598 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -576.399145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872832 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.648 local terms energy: -156.712414 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -42.183 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -582.433340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545813 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.735 local terms energy: -155.934697 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -571.930857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.930857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517931 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -157.616 Base-Backbone interact. energy: -1.059 local terms energy: -140.212646 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -539.900846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.165338 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -152.323 Base-Backbone interact. energy: -2.037 local terms energy: -137.449861 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -545.632472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.632472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139336 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -160.047 Base-Backbone interact. energy: -1.032 local terms energy: -149.192372 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.394 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -489.568567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.568567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.724900 (E_RNA) where: Base-Base interactions energy: -351.615 where: short stacking energy: -135.204 Base-Backbone interact. energy: 2.504 local terms energy: -141.613946 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -464.076602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.814301 (E_RNA) where: Base-Base interactions energy: -330.448 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.169 local terms energy: -134.196928 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -453.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.954689 (E_RNA) where: Base-Base interactions energy: -322.687 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.774 local terms energy: -130.493085 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -419.742048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.742048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.483165 (E_RNA) where: Base-Base interactions energy: -303.606 where: short stacking energy: -106.908 Base-Backbone interact. energy: -0.503 local terms energy: -117.374487 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -21.491 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -574.849649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.849649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019729 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.336 local terms energy: -152.882233 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.170 (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: 60 Temperature: 0.950000 Total energy: -572.180633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362236 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.974 local terms energy: -149.807893 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -47.413 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: 60 Temperature: 1.000000 Total energy: -563.527544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.051824 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -157.415 Base-Backbone interact. energy: -1.162 local terms energy: -156.981513 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -44.546 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -575.995145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767949 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -155.639 Base-Backbone interact. energy: 0.633 local terms energy: -153.992635 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -547.448557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.099729 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -149.283 Base-Backbone interact. energy: 2.258 local terms energy: -151.735278 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.642757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.561129 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -151.139 Base-Backbone interact. energy: -1.109 local terms energy: -143.485957 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -40.498 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -503.427080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.203662 (E_RNA) where: Base-Base interactions energy: -360.397 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.357 local terms energy: -144.450067 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -40.407 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -464.780990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.780990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.220589 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.208 local terms energy: -149.880237 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -418.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.817057 (E_RNA) where: Base-Base interactions energy: -304.347 where: short stacking energy: -109.367 Base-Backbone interact. energy: 0.968 local terms energy: -117.438303 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -21.886 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -446.870241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.870241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.274345 (E_RNA) where: Base-Base interactions energy: -312.025 where: short stacking energy: -118.652 Base-Backbone interact. energy: 1.307 local terms energy: -138.557059 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -32.250 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -587.632558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107657 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -161.530 Base-Backbone interact. energy: -1.475 local terms energy: -158.760398 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -578.193036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477497 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -162.514 Base-Backbone interact. energy: -1.707 local terms energy: -156.286657 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -573.349429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363167 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -153.214 Base-Backbone interact. energy: -1.644 local terms energy: -160.961914 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -46.343 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -565.198835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692223 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -158.135 Base-Backbone interact. energy: -2.047 local terms energy: -153.145426 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.594 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -562.158166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429276 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -156.720 Base-Backbone interact. energy: -1.049 local terms energy: -147.931808 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -499.725855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.725855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.166320 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.790 local terms energy: -135.798079 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -532.697691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522091 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.202 local terms energy: -141.113658 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -44.826 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -449.932590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.164695 (E_RNA) where: Base-Base interactions energy: -334.707 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.321 local terms energy: -116.136370 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -20.438 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -455.059595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.059595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.313293 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.796 local terms energy: -135.472972 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -430.625774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.625774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.753338 (E_RNA) where: Base-Base interactions energy: -304.317 where: short stacking energy: -112.495 Base-Backbone interact. energy: 3.184 local terms energy: -132.620316 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -28.546 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -589.492164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939312 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.306 local terms energy: -164.531979 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -576.901443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054979 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -162.995 Base-Backbone interact. energy: 0.812 local terms energy: -164.097838 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -569.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533180 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -149.978 Base-Backbone interact. energy: -1.018 local terms energy: -160.318213 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -556.010799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760410 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -145.701 Base-Backbone interact. energy: 0.577 local terms energy: -148.939236 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -41.897 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -508.982067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.589587 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.315 local terms energy: -138.738934 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -561.402666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676532 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -150.696 Base-Backbone interact. energy: -1.026 local terms energy: -155.466011 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -529.291822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.291822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.501489 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.263 local terms energy: -137.714192 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -442.377134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.377134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.073394 (E_RNA) where: Base-Base interactions energy: -324.338 where: short stacking energy: -119.773 Base-Backbone interact. energy: 0.029 local terms energy: -120.764533 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -451.005144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.005144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068440 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.801 local terms energy: -122.392311 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -32.991 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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -434.878510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.878510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086743 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.507 local terms energy: -126.704733 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -35.728 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -600.032780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414178 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.318 local terms energy: -167.448283 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -592.126038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813312 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -163.082 Base-Backbone interact. energy: -1.648 local terms energy: -173.619397 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -564.423750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371542 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -151.114 Base-Backbone interact. energy: -1.539 local terms energy: -156.060848 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -566.283715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721764 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.551 local terms energy: -146.266291 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.089 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -498.176262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933112 (E_RNA) where: Base-Base interactions energy: -357.563 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.266 local terms energy: -141.104006 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -541.223524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440186 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.499 local terms energy: -142.535596 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -529.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956484 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.691 local terms energy: -142.529832 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -463.112664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.632684 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.747 local terms energy: -137.576844 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -400.041351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.041351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116955 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -95.587 Base-Backbone interact. energy: 2.696 local terms energy: -133.235735 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -433.324030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.324030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.719399 (E_RNA) where: Base-Base interactions energy: -300.900 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.391 local terms energy: -132.428439 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -585.359747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668365 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -158.787 Base-Backbone interact. energy: -1.869 local terms energy: -163.005114 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -578.287498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944025 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -157.699 Base-Backbone interact. energy: 0.288 local terms energy: -156.551771 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -568.272513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812951 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -151.150 Base-Backbone interact. energy: -1.350 local terms energy: -156.550856 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -558.529442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.529442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745250 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -147.278 Base-Backbone interact. energy: -1.914 local terms energy: -148.600897 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -547.953242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.953242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564947 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.860 local terms energy: -143.701167 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -501.620297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.425086 (E_RNA) where: Base-Base interactions energy: -347.048 where: short stacking energy: -141.553 Base-Backbone interact. energy: -1.074 local terms energy: -156.303133 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 2.805 (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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -503.712672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.712672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.257884 (E_RNA) where: Base-Base interactions energy: -349.024 where: short stacking energy: -132.088 Base-Backbone interact. energy: -2.148 local terms energy: -154.085781 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -477.141342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941653 (E_RNA) where: Base-Base interactions energy: -335.524 where: short stacking energy: -125.805 Base-Backbone interact. energy: 0.652 local terms energy: -144.069161 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -37.947 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -436.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.481541 (E_RNA) where: Base-Base interactions energy: -304.434 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.467 local terms energy: -131.581121 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -387.453749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.453749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.492031 (E_RNA) where: Base-Base interactions energy: -276.958 where: short stacking energy: -102.999 Base-Backbone interact. energy: 0.284 local terms energy: -112.818045 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -21.493 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -585.588089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531171 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -162.462 Base-Backbone interact. energy: -1.507 local terms energy: -166.729131 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -578.882094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878737 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -160.261 Base-Backbone interact. energy: -1.712 local terms energy: -156.374782 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -568.840742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542923 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.902 local terms energy: -156.937783 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -561.336657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350973 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -143.003 Base-Backbone interact. energy: -1.432 local terms energy: -155.426123 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -555.984058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710571 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -155.184 Base-Backbone interact. energy: -1.210 local terms energy: -146.894880 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -42.645 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: 65 Temperature: 1.150000 Total energy: -538.754626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533734 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -148.472 Base-Backbone interact. energy: -1.514 local terms energy: -141.049222 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -469.472255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.472255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920877 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.488 local terms energy: -118.161941 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -31.905 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -465.271097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667376 (E_RNA) where: Base-Base interactions energy: -340.115 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.576 local terms energy: -125.976462 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -454.347913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.347913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.601106 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -124.765 Base-Backbone interact. energy: 0.635 local terms energy: -135.348421 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -373.845995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.680939 (E_RNA) where: Base-Base interactions energy: -275.177 where: short stacking energy: -84.375 Base-Backbone interact. energy: 2.364 local terms energy: -101.867723 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -583.266990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106130 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -157.548 Base-Backbone interact. energy: -1.593 local terms energy: -163.535333 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -572.641996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780863 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -147.571 Base-Backbone interact. energy: -1.601 local terms energy: -153.833406 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -574.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912957 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -160.075 Base-Backbone interact. energy: 0.612 local terms energy: -161.256587 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -571.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350791 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.492 local terms energy: -159.794551 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -541.513644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096053 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -137.081 Base-Backbone interact. energy: -2.481 local terms energy: -129.676561 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -537.243361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203410 (E_RNA) where: Base-Base interactions energy: -380.390 where: short stacking energy: -128.682 Base-Backbone interact. energy: -1.661 local terms energy: -156.153268 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -491.492815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.492815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.294827 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -142.030 Base-Backbone interact. energy: -1.090 local terms energy: -135.492025 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -444.169395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.169395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.665811 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -120.678 Base-Backbone interact. energy: -1.192 local terms energy: -115.574193 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -449.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.897624 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -126.271 Base-Backbone interact. energy: -1.569 local terms energy: -144.428267 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -393.157377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.157377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282367 (E_RNA) where: Base-Base interactions energy: -275.429 where: short stacking energy: -108.877 Base-Backbone interact. energy: 0.228 local terms energy: -121.081400 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -24.711 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -581.963948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168297 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -155.108 Base-Backbone interact. energy: -1.902 local terms energy: -160.276452 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -565.260353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038086 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -150.141 Base-Backbone interact. energy: -1.196 local terms energy: -155.704348 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.752 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -567.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563840 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -158.618 Base-Backbone interact. energy: -1.434 local terms energy: -163.508255 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -568.389500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901247 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -156.191 Base-Backbone interact. energy: -1.323 local terms energy: -158.540653 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -551.947629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879524 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.922 local terms energy: -150.973351 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -511.719898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.719898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616594 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.058 local terms energy: -137.269122 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -511.457898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116505 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -127.601 Base-Backbone interact. energy: -1.633 local terms energy: -134.238487 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -474.081931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255349 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -143.490 Base-Backbone interact. energy: 1.494 local terms energy: -137.928202 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -442.036970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.036970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.968934 (E_RNA) where: Base-Base interactions energy: -318.766 where: short stacking energy: -116.515 Base-Backbone interact. energy: 1.134 local terms energy: -125.336670 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -363.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.939528 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.736 local terms energy: -108.194536 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -574.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517277 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -146.832 Base-Backbone interact. energy: -2.048 local terms energy: -159.690899 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -580.751041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.051464 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -152.971 Base-Backbone interact. energy: -1.052 local terms energy: -163.272825 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -577.242693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247830 (E_RNA) where: Base-Base interactions energy: -408.341 where: short stacking energy: -157.223 Base-Backbone interact. energy: 0.084 local terms energy: -169.990172 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.877 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -562.347310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035232 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -158.917 Base-Backbone interact. energy: -1.740 local terms energy: -158.251894 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -544.476133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.476133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583226 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -135.420 Base-Backbone interact. energy: -1.231 local terms energy: -151.719164 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -522.719332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.273336 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.578 local terms energy: -139.029466 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -491.206030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.206030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833440 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.287 local terms energy: -127.749164 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -455.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.428520 (E_RNA) where: Base-Base interactions energy: -316.993 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.184 local terms energy: -138.251865 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -437.166408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.166408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.701391 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -113.510 Base-Backbone interact. energy: 1.390 local terms energy: -113.927083 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -378.154043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.154043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551399 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -103.034 Base-Backbone interact. energy: -1.678 local terms energy: -117.446206 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -584.474231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103164 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -156.516 Base-Backbone interact. energy: 0.173 local terms energy: -158.198822 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -586.818766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208450 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -152.075 Base-Backbone interact. energy: -1.653 local terms energy: -173.604279 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -45.879 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.148482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.747841 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -159.114 Base-Backbone interact. energy: -1.684 local terms energy: -159.032860 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -564.677829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.526742 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -152.506 Base-Backbone interact. energy: -1.679 local terms energy: -159.077012 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -44.740 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: 69 Temperature: 1.100000 Total energy: -554.710957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580137 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.818 local terms energy: -146.594667 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -532.541523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.541523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025432 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -146.430 Base-Backbone interact. energy: -1.366 local terms energy: -139.657974 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -446.418374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.418374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749964 (E_RNA) where: Base-Base interactions energy: -331.422 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.067 local terms energy: -115.260920 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -463.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954157 (E_RNA) where: Base-Base interactions energy: -313.342 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.497 local terms energy: -150.115059 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -442.117907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.117907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450349 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.921 local terms energy: -116.253303 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -392.900652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.900652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.330279 (E_RNA) where: Base-Base interactions energy: -280.185 where: short stacking energy: -100.012 Base-Backbone interact. energy: -1.368 local terms energy: -115.777921 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -591.434656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350078 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -160.729 Base-Backbone interact. energy: -1.395 local terms energy: -164.639198 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -576.943063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.119277 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -156.375 Base-Backbone interact. energy: -1.458 local terms energy: -158.502490 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -46.503 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -576.886940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247898 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.863 local terms energy: -157.747487 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -556.803571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.287099 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -155.794 Base-Backbone interact. energy: -1.428 local terms energy: -145.451203 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -554.054628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779188 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -146.465 Base-Backbone interact. energy: 0.546 local terms energy: -154.140480 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -514.209057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.137816 (E_RNA) where: Base-Base interactions energy: -369.349 where: short stacking energy: -139.924 Base-Backbone interact. energy: -1.748 local terms energy: -144.040621 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -483.209276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.756180 (E_RNA) where: Base-Base interactions energy: -327.783 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.524 local terms energy: -155.449072 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -469.044579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.044579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.844007 (E_RNA) where: Base-Base interactions energy: -345.270 where: short stacking energy: -122.799 Base-Backbone interact. energy: 0.022 local terms energy: -124.595755 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -419.048068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.048068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.051807 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.217 local terms energy: -98.979785 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -23.874 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -449.537193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.336989 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -123.781 Base-Backbone interact. energy: -2.318 local terms energy: -122.701025 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -30.712 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -596.021357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513545 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -159.847 Base-Backbone interact. energy: -1.289 local terms energy: -169.542101 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -591.087612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505451 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -159.340 Base-Backbone interact. energy: -1.741 local terms energy: -164.621368 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -557.543785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802774 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -157.006 Base-Backbone interact. energy: -1.736 local terms energy: -149.204894 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -41.519 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -561.078535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.078535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587396 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -153.347 Base-Backbone interact. energy: 0.348 local terms energy: -151.137998 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -558.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570424 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -159.084 Base-Backbone interact. energy: -1.239 local terms energy: -143.006201 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -481.502362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616887 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -140.405 Base-Backbone interact. energy: 1.530 local terms energy: -145.724768 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.115 (S_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: 71 Temperature: 1.200000 Total energy: -496.114138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.114138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083279 (E_RNA) where: Base-Base interactions energy: -350.022 where: short stacking energy: -139.941 Base-Backbone interact. energy: -1.384 local terms energy: -145.677420 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -435.676341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.676341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.465769 (E_RNA) where: Base-Base interactions energy: -321.367 where: short stacking energy: -123.756 Base-Backbone interact. energy: 1.237 local terms energy: -116.335258 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -438.785491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.785491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.751676 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.760 local terms energy: -121.824683 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -23.904 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: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -450.637832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.637832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356564 (E_RNA) where: Base-Base interactions energy: -320.896 where: short stacking energy: -116.758 Base-Backbone interact. energy: 1.428 local terms energy: -131.888117 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -587.968856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487012 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -161.860 Base-Backbone interact. energy: -1.430 local terms energy: -174.378958 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -583.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817775 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -150.945 Base-Backbone interact. energy: 0.090 local terms energy: -165.552214 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -576.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788226 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -151.049 Base-Backbone interact. energy: -1.639 local terms energy: -162.394014 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -540.463859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918266 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.071 local terms energy: -155.359256 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -569.985573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045446 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.888 local terms energy: -140.359529 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -46.128 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -472.204808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.204808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.709047 (E_RNA) where: Base-Base interactions energy: -326.121 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.831 local terms energy: -145.757398 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -499.255778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.844630 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -134.274 Base-Backbone interact. energy: -1.112 local terms energy: -137.006155 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -444.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.738028 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -127.165 Base-Backbone interact. energy: 1.337 local terms energy: -122.582703 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -27.970 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -442.607259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.607259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214805 (E_RNA) where: Base-Base interactions energy: -318.078 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.623 local terms energy: -124.513536 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -424.735604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.735604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.229626 (E_RNA) where: Base-Base interactions energy: -308.445 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.555 local terms energy: -116.229645 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -580.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255819 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -160.289 Base-Backbone interact. energy: 1.905 local terms energy: -166.717420 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -578.177646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219250 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -154.103 Base-Backbone interact. energy: 1.233 local terms energy: -169.080622 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -559.000332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270727 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -149.360 Base-Backbone interact. energy: -1.497 local terms energy: -164.041061 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -573.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814473 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -152.950 Base-Backbone interact. energy: -1.010 local terms energy: -152.451232 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.722806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517342 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.651 local terms energy: -153.324849 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -510.445767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.445767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.978830 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.927 local terms energy: -148.554549 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -480.167229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.167229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.762824 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -150.750 Base-Backbone interact. energy: 0.897 local terms energy: -146.448641 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -460.085914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.085914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.022323 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.693 local terms energy: -116.172963 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -414.030274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.030274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.686476 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.567 local terms energy: -111.249158 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -402.761563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.761563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280725 (E_RNA) where: Base-Base interactions energy: -276.730 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.993 local terms energy: -130.557586 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -582.628562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508485 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -168.664 Base-Backbone interact. energy: -1.180 local terms energy: -160.085784 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -579.615688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956369 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.884 local terms energy: -156.868304 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -580.774119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155973 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.444 local terms energy: -145.116847 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -555.810461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.170510 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -156.607 Base-Backbone interact. energy: -2.531 local terms energy: -150.322927 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -529.890575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334037 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.587 local terms energy: -148.193076 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -40.595 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -542.909683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.909683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.200414 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -143.758 Base-Backbone interact. energy: -1.403 local terms energy: -150.191335 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -477.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.333651 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -126.856 Base-Backbone interact. energy: 0.048 local terms energy: -150.213106 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -425.370618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152183 (E_RNA) where: Base-Base interactions energy: -309.765 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.420 local terms energy: -116.967666 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -443.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.686919 (E_RNA) where: Base-Base interactions energy: -330.007 where: short stacking energy: -125.826 Base-Backbone interact. energy: -1.539 local terms energy: -112.141224 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -20.916 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -399.137276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.137276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.222115 (E_RNA) where: Base-Base interactions energy: -290.501 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.710 local terms energy: -109.010969 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -594.330215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737540 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -169.055 Base-Backbone interact. energy: -1.269 local terms energy: -175.115443 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.978 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.171873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826118 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.323 local terms energy: -154.275318 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -568.868677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654865 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -152.449 Base-Backbone interact. energy: -2.160 local terms energy: -150.562501 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -562.699267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.699267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.916879 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.536 local terms energy: -145.113434 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -43.312 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -518.441715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.441715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.550947 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -141.318 Base-Backbone interact. energy: 0.049 local terms energy: -138.318321 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -540.440345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737010 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.909 local terms energy: -153.233356 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -41.850 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -482.690646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.690646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.544133 (E_RNA) where: Base-Base interactions energy: -342.396 where: short stacking energy: -152.033 Base-Backbone interact. energy: 1.105 local terms energy: -142.253228 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -41.806 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -462.975205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.975205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345434 (E_RNA) where: Base-Base interactions energy: -345.178 where: short stacking energy: -125.940 Base-Backbone interact. energy: -2.593 local terms energy: -115.574669 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -407.877701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.478402 (E_RNA) where: Base-Base interactions energy: -292.815 where: short stacking energy: -102.659 Base-Backbone interact. energy: 0.027 local terms energy: -119.690564 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -390.284524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.284524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127805 (E_RNA) where: Base-Base interactions energy: -264.783 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.813 local terms energy: -125.531894 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.742193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487506 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -152.767 Base-Backbone interact. energy: -1.063 local terms energy: -171.641265 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -574.266684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976452 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -152.833 Base-Backbone interact. energy: -1.372 local terms energy: -156.686076 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.443421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238111 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -157.283 Base-Backbone interact. energy: 0.827 local terms energy: -155.348796 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -42.411 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -563.186144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.205864 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.626 local terms energy: -154.818898 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -559.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.155103 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.544 local terms energy: -150.254540 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -43.932 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -514.502138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.502138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978816 (E_RNA) where: Base-Base interactions energy: -366.986 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.382 local terms energy: -147.611604 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -462.971407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.971407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.659983 (E_RNA) where: Base-Base interactions energy: -314.738 where: short stacking energy: -136.537 Base-Backbone interact. energy: 0.643 local terms energy: -149.565284 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -467.701145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.701145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.148114 (E_RNA) where: Base-Base interactions energy: -344.581 where: short stacking energy: -129.009 Base-Backbone interact. energy: -1.300 local terms energy: -122.267517 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -384.957346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.957346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993136 (E_RNA) where: Base-Base interactions energy: -267.960 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.450 local terms energy: -117.582935 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -413.976535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.976535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.781252 (E_RNA) where: Base-Base interactions energy: -307.963 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.899 local terms energy: -105.918390 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -27.445 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -594.556151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.556151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738753 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.235 local terms energy: -166.903877 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -568.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.080985 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.768 local terms energy: -163.137176 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -558.107620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.994821 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.835 local terms energy: -152.989939 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -562.061953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.837129 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -151.585 Base-Backbone interact. energy: -1.194 local terms energy: -162.037799 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -552.379740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816135 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -150.131 Base-Backbone interact. energy: -1.690 local terms energy: -152.793056 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -526.735080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.735080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972024 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -146.478 Base-Backbone interact. energy: 2.022 local terms energy: -150.521093 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -473.773287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.693481 (E_RNA) where: Base-Base interactions energy: -328.055 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.135 local terms energy: -146.503421 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -392.587461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.444606 (E_RNA) where: Base-Base interactions energy: -265.233 where: short stacking energy: -105.212 Base-Backbone interact. energy: -1.233 local terms energy: -127.979396 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -439.040459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.040459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.059035 (E_RNA) where: Base-Base interactions energy: -306.209 where: short stacking energy: -113.682 Base-Backbone interact. energy: 0.736 local terms energy: -134.586064 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -443.716751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.716751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300284 (E_RNA) where: Base-Base interactions energy: -311.745 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.970 local terms energy: -134.585374 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -30.589 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -604.685553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674511 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -161.307 Base-Backbone interact. energy: -1.829 local terms energy: -169.768983 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -584.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374201 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -164.556 Base-Backbone interact. energy: -2.163 local terms energy: -161.034554 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -578.199240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030140 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -146.348 Base-Backbone interact. energy: -1.243 local terms energy: -158.740505 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -554.972784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628198 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -158.490 Base-Backbone interact. energy: -1.176 local terms energy: -157.702781 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -563.228243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693019 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -142.035 Base-Backbone interact. energy: -1.104 local terms energy: -159.420385 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.675 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -540.740492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012905 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.314 local terms energy: -159.546923 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -405.171989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.452501 (E_RNA) where: Base-Base interactions energy: -278.981 where: short stacking energy: -116.004 Base-Backbone interact. energy: -1.874 local terms energy: -128.597575 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -27.001 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -465.745148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656776 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -139.512 Base-Backbone interact. energy: 1.444 local terms energy: -141.720994 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -439.395284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.395284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.980857 (E_RNA) where: Base-Base interactions energy: -309.108 where: short stacking energy: -115.407 Base-Backbone interact. energy: 0.266 local terms energy: -131.138930 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -440.540680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.540680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777885 (E_RNA) where: Base-Base interactions energy: -316.654 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.744 local terms energy: -123.380387 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -587.422917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392907 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -163.858 Base-Backbone interact. energy: 2.327 local terms energy: -165.579314 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -586.282166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.282166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868706 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.697 local terms energy: -164.157649 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -573.134960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733991 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -154.538 Base-Backbone interact. energy: -1.894 local terms energy: -151.774239 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -567.001448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019561 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.979 local terms energy: -156.181572 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -570.123005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265571 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -152.010 Base-Backbone interact. energy: 0.426 local terms energy: -148.597874 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -540.309177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066944 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.798 local terms energy: -150.753789 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -418.854205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.854205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.990650 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -109.149 Base-Backbone interact. energy: -1.922 local terms energy: -131.678690 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -29.425 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -458.675955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.958681 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.416 local terms energy: -139.481300 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -450.271026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.271026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.940895 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -126.544 Base-Backbone interact. energy: -1.117 local terms energy: -112.394095 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -447.055647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.055647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324272 (E_RNA) where: Base-Base interactions energy: -322.482 where: short stacking energy: -133.418 Base-Backbone interact. energy: 0.223 local terms energy: -126.065514 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -33.397 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -586.841758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409210 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -161.431 Base-Backbone interact. energy: -1.628 local terms energy: -161.972284 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -587.108595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103605 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.262 local terms energy: -156.915842 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -568.273229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165935 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -161.429 Base-Backbone interact. energy: 0.940 local terms energy: -155.710900 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -559.165283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925166 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -147.348 Base-Backbone interact. energy: -2.532 local terms energy: -154.562715 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -558.128043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532266 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.577 local terms energy: -148.226740 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -545.237084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555927 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -155.362 Base-Backbone interact. energy: -1.179 local terms energy: -142.515052 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -462.014518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.014518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.160133 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -128.487 Base-Backbone interact. energy: -1.191 local terms energy: -142.128883 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -405.508814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.508814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.785484 (E_RNA) where: Base-Base interactions energy: -291.486 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.664 local terms energy: -113.635400 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -477.166834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.616208 (E_RNA) where: Base-Base interactions energy: -344.678 where: short stacking energy: -120.741 Base-Backbone interact. energy: -1.026 local terms energy: -131.912445 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -445.336165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.211050 (E_RNA) where: Base-Base interactions energy: -321.773 where: short stacking energy: -128.787 Base-Backbone interact. energy: 0.553 local terms energy: -124.990697 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -31.002 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -580.354999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732334 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.845 local terms energy: -162.476903 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -578.505359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638597 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -161.793 Base-Backbone interact. energy: -1.447 local terms energy: -153.882814 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -581.090373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188674 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -160.693 Base-Backbone interact. energy: 4.193 local terms energy: -159.640469 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -47.972 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -559.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216203 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -155.652 Base-Backbone interact. energy: -1.557 local terms energy: -157.661628 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -545.502933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479262 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -147.515 Base-Backbone interact. energy: -1.639 local terms energy: -151.761158 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -537.121091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.375186 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -147.282 Base-Backbone interact. energy: 0.243 local terms energy: -140.759672 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -472.488868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.488868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.942702 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.199 local terms energy: -141.699016 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -475.895668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.179031 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -127.537 Base-Backbone interact. energy: -1.165 local terms energy: -122.514411 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -403.271970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.271970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.888079 (E_RNA) where: Base-Base interactions energy: -280.767 where: short stacking energy: -114.078 Base-Backbone interact. energy: 0.646 local terms energy: -124.767177 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -24.962 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -422.423907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.423907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.252671 (E_RNA) where: Base-Base interactions energy: -311.099 where: short stacking energy: -109.652 Base-Backbone interact. energy: 1.221 local terms energy: -113.374214 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -588.759649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841301 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -158.955 Base-Backbone interact. energy: -1.318 local terms energy: -165.426558 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -574.910874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113427 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -168.830 Base-Backbone interact. energy: -1.216 local terms energy: -154.367018 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -574.070206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444550 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -153.216 Base-Backbone interact. energy: 1.160 local terms energy: -160.100228 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -47.742 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -566.618603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109970 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -163.232 Base-Backbone interact. energy: -1.126 local terms energy: -149.319546 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -48.710 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -560.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309944 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.801 local terms energy: -149.073347 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -539.397824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849698 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.720 local terms energy: -151.876196 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -481.886406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.886406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.840855 (E_RNA) where: Base-Base interactions energy: -331.130 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.525 local terms energy: -151.185464 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -468.684405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535500 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -140.636 Base-Backbone interact. energy: 2.818 local terms energy: -116.637669 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -27.911 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -403.934822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.934822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.313197 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.484 local terms energy: -115.689787 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -430.816477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.816477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.836809 (E_RNA) where: Base-Base interactions energy: -322.071 where: short stacking energy: -115.589 Base-Backbone interact. energy: 2.731 local terms energy: -113.496633 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -26.204 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -602.142063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.889484 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.679 local terms energy: -166.980143 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -584.429136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.429136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303398 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.789 local terms energy: -157.002848 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -566.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079097 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.179 local terms energy: -161.492443 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -562.688362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791877 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -150.043 Base-Backbone interact. energy: -1.121 local terms energy: -147.894203 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -556.656140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675385 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -144.975 Base-Backbone interact. energy: -1.254 local terms energy: -152.949018 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -542.492997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715146 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -140.408 Base-Backbone interact. energy: -1.901 local terms energy: -145.708901 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -479.620573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823026 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -142.639 Base-Backbone interact. energy: 1.265 local terms energy: -149.295107 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -457.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.318955 (E_RNA) where: Base-Base interactions energy: -326.999 where: short stacking energy: -118.414 Base-Backbone interact. energy: -1.703 local terms energy: -129.617740 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -409.252612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.252612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.420489 (E_RNA) where: Base-Base interactions energy: -283.863 where: short stacking energy: -111.728 Base-Backbone interact. energy: 2.693 local terms energy: -132.250518 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -433.016985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.016985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.840257 (E_RNA) where: Base-Base interactions energy: -298.461 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.630 local terms energy: -137.749312 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -594.153739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970458 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.191 local terms energy: -165.867515 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -44.266 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -578.965633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055801 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -149.980 Base-Backbone interact. energy: -1.814 local terms energy: -163.653646 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671214 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -160.011 Base-Backbone interact. energy: -2.482 local terms energy: -164.607059 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.410 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -567.532781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059269 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -149.011 Base-Backbone interact. energy: -1.296 local terms energy: -151.802335 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -529.697864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420176 (E_RNA) where: Base-Base interactions energy: -374.241 where: short stacking energy: -140.441 Base-Backbone interact. energy: 0.713 local terms energy: -156.892497 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -543.008628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098266 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -141.888 Base-Backbone interact. energy: -1.136 local terms energy: -147.398176 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -469.265427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.265427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.559841 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.770 local terms energy: -138.388895 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -471.258950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449040 (E_RNA) where: Base-Base interactions energy: -347.505 where: short stacking energy: -133.608 Base-Backbone interact. energy: 0.267 local terms energy: -125.210817 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -454.423569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.008405 (E_RNA) where: Base-Base interactions energy: -341.221 where: short stacking energy: -130.605 Base-Backbone interact. energy: 0.359 local terms energy: -114.145888 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -378.472310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.472310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.148482 (E_RNA) where: Base-Base interactions energy: -278.153 where: short stacking energy: -101.097 Base-Backbone interact. energy: 3.318 local terms energy: -104.313679 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -594.514115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045091 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.993 local terms energy: -163.527090 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -45.934 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -575.305661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776113 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -152.873 Base-Backbone interact. energy: -2.096 local terms energy: -164.173167 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.273 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -574.025647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.618880 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -167.244 Base-Backbone interact. energy: -1.339 local terms energy: -158.207248 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.810 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -572.652912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038243 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -147.489 Base-Backbone interact. energy: -1.211 local terms energy: -158.578466 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.416 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -558.493353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472220 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -150.003 Base-Backbone interact. energy: -2.791 local terms energy: -161.030587 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -521.047084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242652 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.917 local terms energy: -144.676467 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -463.017763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100257 (E_RNA) where: Base-Base interactions energy: -330.640 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.672 local terms energy: -131.787820 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.082 (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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -465.647186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.647186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.272373 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -128.546 Base-Backbone interact. energy: 4.399 local terms energy: -131.585282 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -450.984494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.984494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.656931 (E_RNA) where: Base-Base interactions energy: -338.749 where: short stacking energy: -116.332 Base-Backbone interact. energy: 2.390 local terms energy: -115.297455 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -28.048 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -433.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.453794 (E_RNA) where: Base-Base interactions energy: -310.309 where: short stacking energy: -114.568 Base-Backbone interact. energy: -1.044 local terms energy: -127.101161 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -598.357446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559971 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -164.151 Base-Backbone interact. energy: -1.175 local terms energy: -159.016986 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -575.858422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.858422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499486 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -164.651 Base-Backbone interact. energy: -1.367 local terms energy: -153.316498 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -582.052496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260840 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.305 local terms energy: -142.782511 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -44.129 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -562.793489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263357 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -149.302 Base-Backbone interact. energy: 2.875 local terms energy: -151.074904 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -538.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384483 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -142.333 Base-Backbone interact. energy: -1.203 local terms energy: -139.194003 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -539.589592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.589592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991002 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -151.092 Base-Backbone interact. energy: -2.748 local terms energy: -142.633604 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -477.550264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.550264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.313763 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -127.369 Base-Backbone interact. energy: 6.765 local terms energy: -132.659349 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -465.745983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.020095 (E_RNA) where: Base-Base interactions energy: -324.693 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.684 local terms energy: -140.643539 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -443.774835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.418997 (E_RNA) where: Base-Base interactions energy: -341.959 where: short stacking energy: -122.093 Base-Backbone interact. energy: 2.580 local terms energy: -105.039861 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -448.153936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.153936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.463201 (E_RNA) where: Base-Base interactions energy: -324.952 where: short stacking energy: -120.301 Base-Backbone interact. energy: 4.695 local terms energy: -132.205606 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -596.934357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404026 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -160.340 Base-Backbone interact. energy: -1.270 local terms energy: -172.350281 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.985 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -580.469652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383679 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.532 local terms energy: -152.804174 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -43.523 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -566.285369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901971 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -161.097 Base-Backbone interact. energy: -1.613 local terms energy: -147.847680 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -40.821 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -560.348502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.348502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376505 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.987 local terms energy: -149.640004 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -539.841592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617072 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -137.211 Base-Backbone interact. energy: -1.184 local terms energy: -146.425876 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -484.811338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.811338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.568499 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -124.158 Base-Backbone interact. energy: -1.165 local terms energy: -128.441552 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -512.856394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.856394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.307707 (E_RNA) where: Base-Base interactions energy: -379.286 where: short stacking energy: -144.983 Base-Backbone interact. energy: -1.744 local terms energy: -132.277860 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -445.945369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.945369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.778233 (E_RNA) where: Base-Base interactions energy: -327.463 where: short stacking energy: -115.193 Base-Backbone interact. energy: 1.697 local terms energy: -121.012423 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -435.531995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.531995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.258032 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.305 local terms energy: -133.515392 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -447.583121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.583121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676582 (E_RNA) where: Base-Base interactions energy: -325.600 where: short stacking energy: -124.172 Base-Backbone interact. energy: 1.871 local terms energy: -127.948240 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -590.664790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878476 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -153.776 Base-Backbone interact. energy: -3.467 local terms energy: -156.523937 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -43.951 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -580.362281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.362281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830464 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -156.666 Base-Backbone interact. energy: -1.101 local terms energy: -161.004798 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -558.662484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776460 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -150.448 Base-Backbone interact. energy: -1.397 local terms energy: -165.414544 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -551.266318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680029 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.456 local terms energy: -139.186423 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -500.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.411364 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -145.386 Base-Backbone interact. energy: 4.661 local terms energy: -134.406124 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -529.565453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.879752 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.959 local terms energy: -128.505364 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -492.408422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.408422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.341363 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -137.384 Base-Backbone interact. energy: -1.523 local terms energy: -142.554156 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -452.397817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.177459 (E_RNA) where: Base-Base interactions energy: -331.187 where: short stacking energy: -121.735 Base-Backbone interact. energy: 5.355 local terms energy: -127.345294 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -443.184747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.184747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410475 (E_RNA) where: Base-Base interactions energy: -309.936 where: short stacking energy: -110.217 Base-Backbone interact. energy: -1.007 local terms energy: -134.467477 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -32.390 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -442.937115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.673772 (E_RNA) where: Base-Base interactions energy: -304.891 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.388 local terms energy: -138.394773 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -595.915973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647452 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -154.516 Base-Backbone interact. energy: -1.294 local terms energy: -166.041183 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -583.571481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082345 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -165.172 Base-Backbone interact. energy: -1.327 local terms energy: -156.586221 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -50.547 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -573.482338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945861 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -153.854 Base-Backbone interact. energy: -1.310 local terms energy: -163.140733 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -509.245061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.451308 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.815 local terms energy: -137.506002 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -543.463766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659741 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -147.317 Base-Backbone interact. energy: -1.067 local terms energy: -153.684702 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -512.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223300 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -122.203 Base-Backbone interact. energy: 0.517 local terms energy: -137.844431 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -40.787 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -505.636071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.750283 (E_RNA) where: Base-Base interactions energy: -351.459 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.742 local terms energy: -153.549496 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.114 (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: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -480.894300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.894300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.541962 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -134.614 Base-Backbone interact. energy: 1.863 local terms energy: -124.869682 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -439.665520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.665520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.724164 (E_RNA) where: Base-Base interactions energy: -320.612 where: short stacking energy: -121.398 Base-Backbone interact. energy: 0.297 local terms energy: -120.409247 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -457.989932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.989932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.269881 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -123.070 Base-Backbone interact. energy: 1.220 local terms energy: -133.142845 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -592.837077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316119 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.924 local terms energy: -158.140029 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -43.780 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -592.570077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772780 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.474 local terms energy: -162.212651 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -578.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982591 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -150.336 Base-Backbone interact. energy: -1.949 local terms energy: -166.188849 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -496.817015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.817015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106767 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -134.421 Base-Backbone interact. energy: 1.550 local terms energy: -129.441048 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.005008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.969585 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.375 local terms energy: -152.762874 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -42.027 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -546.241032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681667 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -153.168 Base-Backbone interact. energy: -1.494 local terms energy: -142.323879 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -469.214471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.214471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698714 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -124.385 Base-Backbone interact. energy: 1.369 local terms energy: -128.356805 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.253699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.253699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.501689 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -140.739 Base-Backbone interact. energy: -1.350 local terms energy: -135.974473 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -463.548306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.548306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848849 (E_RNA) where: Base-Base interactions energy: -321.124 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.291 local terms energy: -143.434259 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -418.644810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.644810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362395 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.251 local terms energy: -111.119393 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.485712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.351077 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -155.290 Base-Backbone interact. energy: -1.494 local terms energy: -165.118890 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -581.359504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294640 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.604 local terms energy: -162.864747 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -44.977 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -575.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337183 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -149.067 Base-Backbone interact. energy: -1.771 local terms energy: -169.453608 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -541.013184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.013184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110661 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.891 local terms energy: -151.861038 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -39.060 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -501.711945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.711945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275843 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -140.669 Base-Backbone interact. energy: -1.400 local terms energy: -127.212345 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -546.777980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316096 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.671 local terms energy: -147.958995 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -484.626600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.626600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.631185 (E_RNA) where: Base-Base interactions energy: -345.506 where: short stacking energy: -132.995 Base-Backbone interact. energy: 0.066 local terms energy: -140.191006 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -492.578210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.578210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.897894 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.806 local terms energy: -138.147780 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -452.581850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.013137 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.650 local terms energy: -135.576953 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -451.153231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.153231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.097378 (E_RNA) where: Base-Base interactions energy: -333.743 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.959 local terms energy: -117.395626 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -596.118845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373418 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -166.035 Base-Backbone interact. energy: -1.480 local terms energy: -163.685184 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -593.297949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611532 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.748 local terms energy: -165.493517 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -45.436 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -567.225092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753048 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -158.298 Base-Backbone interact. energy: -1.195 local terms energy: -151.974635 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -531.722503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855626 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -149.244 Base-Backbone interact. energy: 0.731 local terms energy: -151.700302 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -556.784413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993839 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -148.070 Base-Backbone interact. energy: -5.181 local terms energy: -159.307115 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -494.298501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945594 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -137.952 Base-Backbone interact. energy: -0.546 local terms energy: -138.983242 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -33.428 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -490.656400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.656400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.322056 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -130.222 Base-Backbone interact. energy: -1.298 local terms energy: -129.564110 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -467.374399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.374399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725688 (E_RNA) where: Base-Base interactions energy: -334.425 where: short stacking energy: -130.810 Base-Backbone interact. energy: -1.820 local terms energy: -131.480307 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -29.904 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -436.551849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.551849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302338 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.853 local terms energy: -102.479875 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 3.750 (S_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: 92 Temperature: 1.350000 Total energy: -440.211186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.211186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.616499 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -133.454 Base-Backbone interact. energy: 0.180 local terms energy: -125.080745 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -29.581 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -597.032332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238878 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -170.986 Base-Backbone interact. energy: -1.024 local terms energy: -166.996497 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -47.894 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -582.128803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712554 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.934 local terms energy: -162.743797 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.023 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -569.703339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.258913 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.409 local terms energy: -165.797064 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -555.056819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448690 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -154.585 Base-Backbone interact. energy: 0.223 local terms energy: -154.199307 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.388940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.388940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591704 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -147.327 Base-Backbone interact. energy: -1.272 local terms energy: -157.348325 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -501.211930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.211930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748283 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.045 local terms energy: -134.654548 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -492.225869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.225869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427765 (E_RNA) where: Base-Base interactions energy: -359.089 where: short stacking energy: -129.074 Base-Backbone interact. energy: 0.116 local terms energy: -134.454398 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.730 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: 93 Temperature: 1.250000 Total energy: -438.011313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.011313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.673962 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.786 local terms energy: -119.628404 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -448.516687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.516687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.505364 (E_RNA) where: Base-Base interactions energy: -326.754 where: short stacking energy: -110.154 Base-Backbone interact. energy: -1.546 local terms energy: -122.204801 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -417.510266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.683533 (E_RNA) where: Base-Base interactions energy: -293.617 where: short stacking energy: -119.656 Base-Backbone interact. energy: -1.077 local terms energy: -127.988843 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. 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: -591.487357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500597 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -160.191 Base-Backbone interact. energy: -1.281 local terms energy: -166.300312 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -586.158770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905265 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -163.970 Base-Backbone interact. energy: 0.833 local terms energy: -161.663356 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -580.404586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238095 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -145.485 Base-Backbone interact. energy: -1.564 local terms energy: -160.690563 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -553.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640967 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -154.282 Base-Backbone interact. energy: -1.203 local terms energy: -149.544619 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -555.973450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652444 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.831 local terms energy: -166.023349 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -500.274389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.274389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967373 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -139.544 Base-Backbone interact. energy: 4.534 local terms energy: -137.136287 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -31.864 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -458.561017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.561017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.231495 (E_RNA) where: Base-Base interactions energy: -339.256 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.010 local terms energy: -122.965562 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 3.670 (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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -473.201259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.201259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396622 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.609 local terms energy: -129.867853 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -458.331815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.331815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.729953 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -129.595 Base-Backbone interact. energy: 2.008 local terms energy: -107.999924 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -419.906879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.906879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.322030 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -128.497 Base-Backbone interact. energy: -1.355 local terms energy: -124.816709 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -31.043 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: 95 Temperature: 0.900000 Total energy: -591.565212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082412 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -163.332 Base-Backbone interact. energy: -2.280 local terms energy: -161.197691 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -578.187870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198657 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.090 local terms energy: -167.954170 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -44.018 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -568.478198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.469009 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.810 local terms energy: -163.868686 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -42.668 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -555.466207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.857785 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.721 local terms energy: -157.553964 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -554.904884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046504 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -163.268 Base-Backbone interact. energy: -1.202 local terms energy: -152.336273 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -494.272448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527453 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -124.505 Base-Backbone interact. energy: -1.149 local terms energy: -132.570858 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -465.920859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.920859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996881 (E_RNA) where: Base-Base interactions energy: -323.174 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.880 local terms energy: -145.942502 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -29.675 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -462.012176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.012176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.387793 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -132.262 Base-Backbone interact. energy: 2.776 local terms energy: -114.597745 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -481.290845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.290845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.675486 (E_RNA) where: Base-Base interactions energy: -341.302 where: short stacking energy: -128.068 Base-Backbone interact. energy: 1.225 local terms energy: -141.598653 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -425.136647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.136647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383727 (E_RNA) where: Base-Base interactions energy: -292.332 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.691 local terms energy: -137.360963 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 5.247 (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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.237020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242641 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.216 local terms energy: -162.404230 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -578.276639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768325 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -159.327 Base-Backbone interact. energy: -1.795 local terms energy: -151.265697 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -567.246629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420300 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.916 local terms energy: -155.991235 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -547.543122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.543122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331462 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -135.566 Base-Backbone interact. energy: -2.638 local terms energy: -141.977838 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -543.376827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644507 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.433 local terms energy: -148.220572 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -488.266881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.266881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062622 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -133.350 Base-Backbone interact. energy: 1.299 local terms energy: -139.369194 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -469.146666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.146666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.021142 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -133.035 Base-Backbone interact. energy: 0.460 local terms energy: -140.518775 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -431.142793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.142793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.376989 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -111.893 Base-Backbone interact. energy: 3.812 local terms energy: -126.289316 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -426.935761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.935761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.752894 (E_RNA) where: Base-Base interactions energy: -298.421 where: short stacking energy: -118.760 Base-Backbone interact. energy: 3.207 local terms energy: -133.539481 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.703 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -446.132961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.132961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.727850 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.323 local terms energy: -119.388069 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -596.102569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106323 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.360 local terms energy: -164.842239 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -592.400227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382829 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.963 local terms energy: -174.400327 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -46.949 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -556.566704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295686 (E_RNA) where: Base-Base interactions energy: -394.139 where: short stacking energy: -144.728 Base-Backbone interact. energy: -1.648 local terms energy: -161.508116 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -539.038001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443436 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -145.886 Base-Backbone interact. energy: -1.515 local terms energy: -140.737478 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -41.539 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.909901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440748 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -155.159 Base-Backbone interact. energy: 0.605 local terms energy: -149.840304 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -493.835998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647966 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.332 local terms energy: -138.400671 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -478.463939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.463939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427296 (E_RNA) where: Base-Base interactions energy: -348.780 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.558 local terms energy: -130.088835 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -446.254195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.254195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.536284 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -128.631 Base-Backbone interact. energy: 3.282 local terms energy: -131.200381 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -415.965771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.965771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.685480 (E_RNA) where: Base-Base interactions energy: -302.436 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.194 local terms energy: -115.055897 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -409.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.182366 (E_RNA) where: Base-Base interactions energy: -289.252 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.864 local terms energy: -120.066418 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -20.478 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -592.469980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229705 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -153.951 Base-Backbone interact. energy: -1.467 local terms energy: -171.319050 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.503 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -586.296220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899160 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -151.427 Base-Backbone interact. energy: -1.542 local terms energy: -162.364371 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -568.904322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627458 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -156.877 Base-Backbone interact. energy: -1.169 local terms energy: -163.648815 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -559.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988748 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.508 local terms energy: -153.376348 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.038068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.215292 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -146.694 Base-Backbone interact. energy: -1.083 local terms energy: -158.698318 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -489.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.391462 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -143.103 Base-Backbone interact. energy: 0.015 local terms energy: -135.330206 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -35.856 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -451.067725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.067725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.735132 (E_RNA) where: Base-Base interactions energy: -316.352 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.796 local terms energy: -134.586722 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -468.207978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.031819 (E_RNA) where: Base-Base interactions energy: -338.015 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.415 local terms energy: -131.602182 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -33.193 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -425.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.245483 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.730 local terms energy: -119.166342 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -396.341450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255653 (E_RNA) where: Base-Base interactions energy: -288.455 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.261 local terms energy: -111.540139 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -588.704271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132700 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -156.181 Base-Backbone interact. energy: -3.149 local terms energy: -161.454029 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -571.833784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641239 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -157.650 Base-Backbone interact. energy: -2.547 local terms energy: -143.665324 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -579.843955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045037 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -146.416 Base-Backbone interact. energy: 1.631 local terms energy: -167.966931 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -548.848299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966129 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -149.279 Base-Backbone interact. energy: -1.189 local terms energy: -153.168367 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -555.904224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.904224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217693 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -153.867 Base-Backbone interact. energy: -1.604 local terms energy: -144.971836 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -499.286868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.286868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.316065 (E_RNA) where: Base-Base interactions energy: -360.272 where: short stacking energy: -138.217 Base-Backbone interact. energy: 4.708 local terms energy: -144.751789 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -458.802297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442267 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.862 local terms energy: -131.008183 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -461.431263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.431263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.385255 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.734 local terms energy: -122.811290 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -26.633 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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -445.271193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775498 (E_RNA) where: Base-Base interactions energy: -310.829 where: short stacking energy: -133.375 Base-Backbone interact. energy: 3.171 local terms energy: -138.117623 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -411.734814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.734814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.868403 (E_RNA) where: Base-Base interactions energy: -307.996 where: short stacking energy: -108.031 Base-Backbone interact. energy: -1.083 local terms energy: -103.789002 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -585.472325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196507 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -150.852 Base-Backbone interact. energy: -1.589 local terms energy: -158.083101 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -578.687635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170943 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.997 local terms energy: -154.115428 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -591.765087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.788939 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.338 local terms energy: -164.233137 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.982207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143701 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -138.339 Base-Backbone interact. energy: -1.464 local terms energy: -146.547519 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -550.389133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778568 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.635 local terms energy: -144.985592 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -42.311 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -494.900300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.900300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239265 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -129.534 Base-Backbone interact. energy: -1.266 local terms energy: -142.291362 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -468.909812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.738754 (E_RNA) where: Base-Base interactions energy: -334.050 where: short stacking energy: -141.280 Base-Backbone interact. energy: 2.163 local terms energy: -137.851890 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -455.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369993 (E_RNA) where: Base-Base interactions energy: -325.217 where: short stacking energy: -123.460 Base-Backbone interact. energy: 1.186 local terms energy: -133.339449 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -27.240 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -447.081407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.959910 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.484 local terms energy: -131.770791 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -385.471365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.471365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.284940 (E_RNA) where: Base-Base interactions energy: -273.235 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.765 local terms energy: -114.284277 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.480649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.480649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404842 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -154.432 Base-Backbone interact. energy: -1.197 local terms energy: -171.011248 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -47.551 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: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -593.374444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.311851 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.684 local terms energy: -164.311535 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -563.715738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411167 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.887 local terms energy: -152.494612 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -44.115 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -556.781232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585761 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -145.961 Base-Backbone interact. energy: -1.133 local terms energy: -165.187027 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -557.123463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904444 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -148.427 Base-Backbone interact. energy: -1.686 local terms energy: -167.132667 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -45.065 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -483.128155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.166928 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -129.902 Base-Backbone interact. energy: -1.337 local terms energy: -125.897208 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.039 (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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -455.711397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.711397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169425 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -140.053 Base-Backbone interact. energy: 0.601 local terms energy: -134.618107 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -452.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.716808 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -129.293 Base-Backbone interact. energy: 4.005 local terms energy: -132.561509 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -442.363055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.363055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.767937 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.913 local terms energy: -125.957156 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -23.376 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -389.446878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.446878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091487 (E_RNA) where: Base-Base interactions energy: -285.407 where: short stacking energy: -91.384 Base-Backbone interact. energy: 1.783 local terms energy: -106.467759 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -595.612856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473484 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.949 local terms energy: -167.738458 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -578.632872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705598 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -155.423 Base-Backbone interact. energy: 0.316 local terms energy: -153.763620 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -574.316805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500789 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -160.956 Base-Backbone interact. energy: -1.514 local terms energy: -162.195708 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -564.871199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475150 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.839 local terms energy: -159.162359 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -498.768006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.408014 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.721 local terms energy: -129.264044 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -516.928927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.928927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.855053 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -138.820 Base-Backbone interact. energy: -1.315 local terms energy: -136.659491 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -461.303965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.303965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.432441 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -135.634 Base-Backbone interact. energy: -1.155 local terms energy: -121.106355 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -450.558297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.558297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.737348 (E_RNA) where: Base-Base interactions energy: -315.601 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.337 local terms energy: -134.799714 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -450.518662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.518662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.995539 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -127.498 Base-Backbone interact. energy: -1.804 local terms energy: -120.507999 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -402.817468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.817468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.829131 (E_RNA) where: Base-Base interactions energy: -299.567 where: short stacking energy: -101.801 Base-Backbone interact. energy: 0.146 local terms energy: -105.409023 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -22.525 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -599.994969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060695 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -165.149 Base-Backbone interact. energy: -1.471 local terms energy: -159.865106 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -592.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320909 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -158.589 Base-Backbone interact. energy: -1.185 local terms energy: -168.635455 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -554.183388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374119 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -151.842 Base-Backbone interact. energy: -1.135 local terms energy: -160.794483 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -566.787630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026166 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -157.376 Base-Backbone interact. energy: -1.203 local terms energy: -152.901564 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -491.983115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.983115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.211674 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -139.212 Base-Backbone interact. energy: -1.320 local terms energy: -141.809011 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -36.574 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -500.377576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860026 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -139.418 Base-Backbone interact. energy: -1.276 local terms energy: -138.116069 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -499.971304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.717382 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -129.175 Base-Backbone interact. energy: -1.242 local terms energy: -134.888927 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -467.335484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.819070 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -129.091 Base-Backbone interact. energy: 1.266 local terms energy: -134.642878 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -32.168 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -437.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.940290 (E_RNA) where: Base-Base interactions energy: -321.717 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.218 local terms energy: -116.005135 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -431.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.377193 (E_RNA) where: Base-Base interactions energy: -320.084 where: short stacking energy: -120.591 Base-Backbone interact. energy: 2.161 local terms energy: -114.454175 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -604.246563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739437 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -163.351 Base-Backbone interact. energy: -1.554 local terms energy: -172.351745 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -578.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.808136 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.841 local terms energy: -144.568724 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -564.881682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490238 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -150.717 Base-Backbone interact. energy: -2.415 local terms energy: -156.137452 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -566.050496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231830 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -154.393 Base-Backbone interact. energy: -2.964 local terms energy: -152.890958 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -40.251 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -520.037865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827160 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -136.017 Base-Backbone interact. energy: -1.970 local terms energy: -157.116564 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -481.194398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.946481 (E_RNA) where: Base-Base interactions energy: -343.280 where: short stacking energy: -125.757 Base-Backbone interact. energy: 2.162 local terms energy: -140.828452 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -494.808402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.808402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.150927 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -140.770 Base-Backbone interact. energy: 1.219 local terms energy: -133.484899 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.708 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -462.459146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.459146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.731610 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -121.054 Base-Backbone interact. energy: -1.708 local terms energy: -125.395565 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -423.652516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.652516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.731621 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.720 local terms energy: -124.485342 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -411.957126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.957126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.409391 (E_RNA) where: Base-Base interactions energy: -295.235 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.804 local terms energy: -116.370295 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -590.767900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081415 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -153.629 Base-Backbone interact. energy: -1.461 local terms energy: -166.499700 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -588.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.870127 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -156.472 Base-Backbone interact. energy: 0.176 local terms energy: -155.857594 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.434 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -570.356810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431237 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -160.644 Base-Backbone interact. energy: -1.492 local terms energy: -163.374900 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -532.051854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.051854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.716125 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.467 local terms energy: -147.818886 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -555.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.797340 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -154.135 Base-Backbone interact. energy: -2.089 local terms energy: -157.714385 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -515.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.819635 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -129.451 Base-Backbone interact. energy: -1.404 local terms energy: -138.662784 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -491.106318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.106318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.605902 (E_RNA) where: Base-Base interactions energy: -362.682 where: short stacking energy: -141.554 Base-Backbone interact. energy: 0.513 local terms energy: -130.436540 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -33.259 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -442.868014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.868014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149627 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.091 local terms energy: -123.494123 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -31.601 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -419.738443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.738443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.588043 (E_RNA) where: Base-Base interactions energy: -313.359 where: short stacking energy: -117.923 Base-Backbone interact. energy: 0.543 local terms energy: -107.772418 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -411.083239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.083239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.546027 (E_RNA) where: Base-Base interactions energy: -288.425 where: short stacking energy: -106.723 Base-Backbone interact. energy: 2.526 local terms energy: -125.647024 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -583.720159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907238 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.946 local terms energy: -171.176209 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354168 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -149.561 Base-Backbone interact. energy: 1.140 local terms energy: -160.532634 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -570.737879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179557 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -164.549 Base-Backbone interact. energy: -1.151 local terms energy: -157.599189 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.712 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -542.400261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313426 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.685 local terms energy: -147.293340 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -540.407662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749007 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -143.562 Base-Backbone interact. energy: -2.906 local terms energy: -152.640371 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -517.783561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.783561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.979128 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -138.918 Base-Backbone interact. energy: 0.118 local terms energy: -155.608433 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -474.751923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316973 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -133.137 Base-Backbone interact. energy: 0.248 local terms energy: -139.050750 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -34.077 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -450.109497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.109497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.494276 (E_RNA) where: Base-Base interactions energy: -325.253 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.868 local terms energy: -125.374023 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -25.310 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -436.591684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.591684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.168201 (E_RNA) where: Base-Base interactions energy: -309.434 where: short stacking energy: -125.926 Base-Backbone interact. energy: 0.838 local terms energy: -128.571929 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -418.771662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.771662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.825584 (E_RNA) where: Base-Base interactions energy: -302.445 where: short stacking energy: -106.170 Base-Backbone interact. energy: 1.060 local terms energy: -119.440638 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -18.361 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.274030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593275 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -164.179 Base-Backbone interact. energy: 1.871 local terms energy: -165.145434 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -584.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270256 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -153.049 Base-Backbone interact. energy: 0.323 local terms energy: -159.726370 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -567.228083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194317 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -154.519 Base-Backbone interact. energy: 0.114 local terms energy: -161.776793 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -44.052 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -520.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467715 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.400 local terms energy: -137.888444 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -532.866068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.055619 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -159.227 Base-Backbone interact. energy: 1.075 local terms energy: -138.022709 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -528.250041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.250041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736085 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -141.354 Base-Backbone interact. energy: -1.074 local terms energy: -143.939618 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -482.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.548347 (E_RNA) where: Base-Base interactions energy: -349.475 where: short stacking energy: -130.588 Base-Backbone interact. energy: 1.519 local terms energy: -135.592684 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -462.047681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.047681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.383204 (E_RNA) where: Base-Base interactions energy: -324.325 where: short stacking energy: -129.528 Base-Backbone interact. energy: 1.472 local terms energy: -139.530258 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -432.808589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.808589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.781106 (E_RNA) where: Base-Base interactions energy: -313.747 where: short stacking energy: -122.248 Base-Backbone interact. energy: -1.139 local terms energy: -121.895189 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -449.062809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.062809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.372099 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -122.057 Base-Backbone interact. energy: 0.800 local terms energy: -123.537408 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.323 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -594.115678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499098 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -159.771 Base-Backbone interact. energy: 0.688 local terms energy: -173.115392 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -598.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042512 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -163.045 Base-Backbone interact. energy: 0.482 local terms energy: -163.318262 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -559.934146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917911 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -153.184 Base-Backbone interact. energy: 0.318 local terms energy: -158.549414 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.874 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -537.893844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.893844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445761 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -142.728 Base-Backbone interact. energy: -1.060 local terms energy: -160.695046 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -542.634862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.634862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.426578 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -157.218 Base-Backbone interact. energy: 4.690 local terms energy: -162.469050 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -516.892722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.892722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469586 (E_RNA) where: Base-Base interactions energy: -372.442 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.950 local terms energy: -144.077011 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -490.981059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.981059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.311357 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -142.247 Base-Backbone interact. energy: 1.727 local terms energy: -135.880894 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -31.594 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -453.832815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.832815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.841171 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.722 local terms energy: -132.659643 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -442.684952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.040108 (E_RNA) where: Base-Base interactions energy: -315.965 where: short stacking energy: -114.303 Base-Backbone interact. energy: 1.368 local terms energy: -130.443091 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -26.873 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -438.723346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.321079 (E_RNA) where: Base-Base interactions energy: -329.132 where: short stacking energy: -124.253 Base-Backbone interact. energy: 2.304 local terms energy: -113.492927 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -593.929188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442621 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -163.159 Base-Backbone interact. energy: -2.771 local terms energy: -165.617005 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -605.373046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777686 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.338 local terms energy: -170.584332 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -44.161 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -569.976094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362786 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -149.187 Base-Backbone interact. energy: -1.271 local terms energy: -152.489394 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -552.436320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795175 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -150.677 Base-Backbone interact. energy: -1.317 local terms energy: -149.593377 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -549.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868219 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -151.904 Base-Backbone interact. energy: -2.402 local terms energy: -142.077856 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -501.416182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.726351 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.642 local terms energy: -134.645593 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -508.621485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.430931 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.556 local terms energy: -141.469571 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -477.047193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361970 (E_RNA) where: Base-Base interactions energy: -325.823 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.475 local terms energy: -151.064153 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -455.369929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.433607 (E_RNA) where: Base-Base interactions energy: -329.200 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.460 local terms energy: -129.773962 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -31.363 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -414.556394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.032685 (E_RNA) where: Base-Base interactions energy: -304.175 where: short stacking energy: -108.009 Base-Backbone interact. energy: -1.147 local terms energy: -109.711284 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -590.883172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158336 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -160.623 Base-Backbone interact. energy: -1.418 local terms energy: -161.540488 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -593.266453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008769 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -160.461 Base-Backbone interact. energy: -1.192 local terms energy: -155.808067 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -46.604 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -557.632951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.632951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401393 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -142.451 Base-Backbone interact. energy: -1.195 local terms energy: -157.798068 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -571.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927869 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -157.841 Base-Backbone interact. energy: -1.755 local terms energy: -166.208624 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -500.177165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.177165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.898495 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -141.850 Base-Backbone interact. energy: 0.088 local terms energy: -131.026578 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -550.487927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643375 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.775 local terms energy: -157.242145 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -461.128618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.128618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.600861 (E_RNA) where: Base-Base interactions energy: -325.237 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.852 local terms energy: -135.512469 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -499.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.825106 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.993 local terms energy: -131.936872 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -424.376066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.376066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.063726 (E_RNA) where: Base-Base interactions energy: -305.967 where: short stacking energy: -103.969 Base-Backbone interact. energy: -1.439 local terms energy: -118.657825 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -17.532 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -438.312532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.678327 (E_RNA) where: Base-Base interactions energy: -313.228 where: short stacking energy: -113.842 Base-Backbone interact. energy: 2.619 local terms energy: -129.069848 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -29.075 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -595.397242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900113 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.796 local terms energy: -170.972365 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -581.597971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059584 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -152.365 Base-Backbone interact. energy: -1.878 local terms energy: -161.092869 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.157 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -576.610207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039649 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -154.628 Base-Backbone interact. energy: -1.633 local terms energy: -155.351424 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -558.766309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738216 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -156.995 Base-Backbone interact. energy: -2.580 local terms energy: -165.073372 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -498.987635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.987635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.461000 (E_RNA) where: Base-Base interactions energy: -364.971 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.363 local terms energy: -134.126801 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -527.933331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.933331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124927 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.672 local terms energy: -156.411053 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -462.322124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.322124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.260138 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.685 local terms energy: -129.945741 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -35.963 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -502.526590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.526590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873054 (E_RNA) where: Base-Base interactions energy: -360.072 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.469 local terms energy: -142.331822 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -452.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466703 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -124.276 Base-Backbone interact. energy: 2.435 local terms energy: -118.057179 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -433.363442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.583011 (E_RNA) where: Base-Base interactions energy: -323.363 where: short stacking energy: -121.238 Base-Backbone interact. energy: 0.319 local terms energy: -111.538644 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -26.960 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -592.891890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059972 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -157.762 Base-Backbone interact. energy: -2.021 local terms energy: -159.784921 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -581.608469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684335 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -166.574 Base-Backbone interact. energy: -1.459 local terms energy: -165.445089 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -557.612067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.684609 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.882 local terms energy: -155.055717 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -563.842502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169025 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.733 local terms energy: -159.963492 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -545.084369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632090 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -137.854 Base-Backbone interact. energy: -1.318 local terms energy: -150.883635 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.604 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -491.449788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.449788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.976582 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -137.924 Base-Backbone interact. energy: 0.158 local terms energy: -139.608987 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -33.141 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.681532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.681532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.558433 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -141.321 Base-Backbone interact. energy: -1.433 local terms energy: -147.426616 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -444.756407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.756407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.121263 (E_RNA) where: Base-Base interactions energy: -319.448 where: short stacking energy: -121.334 Base-Backbone interact. energy: 1.932 local terms energy: -127.604712 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -430.209776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.209776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.007550 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.473 local terms energy: -115.130123 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -26.254 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -405.894055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.894055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.718869 (E_RNA) where: Base-Base interactions energy: -289.453 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.777 local terms energy: -116.488239 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -586.271050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562392 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.608 local terms energy: -167.012134 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.296399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398647 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -152.790 Base-Backbone interact. energy: -1.328 local terms energy: -171.279890 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -571.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.146296 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.980 local terms energy: -155.627619 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -553.036202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235651 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.666 local terms energy: -146.093815 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -540.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776373 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -142.540 Base-Backbone interact. energy: -1.570 local terms energy: -145.848668 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -542.771597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956060 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.897 local terms energy: -161.276816 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -476.280239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.261434 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -138.598 Base-Backbone interact. energy: 4.285 local terms energy: -127.857479 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -25.187 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -470.905428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.699191 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.353 local terms energy: -144.701910 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -422.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.220241 (E_RNA) where: Base-Base interactions energy: -298.888 where: short stacking energy: -115.194 Base-Backbone interact. energy: 0.227 local terms energy: -126.559848 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -404.290234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.290234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.873355 (E_RNA) where: Base-Base interactions energy: -294.922 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.650 local terms energy: -110.301386 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -21.004 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -587.121258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572577 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -159.187 Base-Backbone interact. energy: 0.873 local terms energy: -169.166360 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -574.815196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687842 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.820 local terms energy: -153.195386 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -39.520 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -565.896914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764719 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -147.497 Base-Backbone interact. energy: -1.033 local terms energy: -161.420847 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -547.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.338337 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -145.499 Base-Backbone interact. energy: 0.634 local terms energy: -154.507051 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -560.065932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508853 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.679 local terms energy: -157.237305 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -520.972815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.420463 (E_RNA) where: Base-Base interactions energy: -378.492 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.705 local terms energy: -143.224021 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -490.597716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.597716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502993 (E_RNA) where: Base-Base interactions energy: -351.116 where: short stacking energy: -131.491 Base-Backbone interact. energy: 0.525 local terms energy: -140.912182 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -466.254357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.254357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.698933 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -132.603 Base-Backbone interact. energy: 0.528 local terms energy: -144.876790 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -428.164126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.583640 (E_RNA) where: Base-Base interactions energy: -310.087 where: short stacking energy: -117.239 Base-Backbone interact. energy: 0.112 local terms energy: -123.608668 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -398.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.659679 (E_RNA) where: Base-Base interactions energy: -291.894 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.693 local terms energy: -108.073087 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 1.928 (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: 115 Temperature: 0.900000 Total energy: -590.044887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762499 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.759 local terms energy: -163.304624 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -576.274437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047434 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -148.852 Base-Backbone interact. energy: -1.395 local terms energy: -153.033847 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -566.935895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735469 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -145.141 Base-Backbone interact. energy: -1.530 local terms energy: -158.661855 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -44.415 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -556.991659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751001 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.953 local terms energy: -150.884381 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -532.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.777536 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -145.018 Base-Backbone interact. energy: -1.426 local terms energy: -149.015341 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -42.578 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -527.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604829 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -143.175 Base-Backbone interact. energy: -1.244 local terms energy: -123.979171 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -497.507663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.496093 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -131.077 Base-Backbone interact. energy: 0.902 local terms energy: -145.228268 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -457.708259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.708259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.133083 (E_RNA) where: Base-Base interactions energy: -310.829 where: short stacking energy: -133.058 Base-Backbone interact. energy: -1.022 local terms energy: -146.282722 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -415.454361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.454361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.145592 (E_RNA) where: Base-Base interactions energy: -296.504 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.061 local terms energy: -119.580727 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -394.611099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.611099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.571453 (E_RNA) where: Base-Base interactions energy: -295.070 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.112 local terms energy: -103.389460 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -596.628805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534661 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.550 local terms energy: -161.734251 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -575.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052345 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -149.840 Base-Backbone interact. energy: -3.153 local terms energy: -165.085199 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -582.039394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548341 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.708 local terms energy: -171.397689 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -557.231864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610640 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -144.744 Base-Backbone interact. energy: -1.222 local terms energy: -160.422473 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -42.555 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -546.320996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.568524 (E_RNA) where: Base-Base interactions energy: -401.199 where: short stacking energy: -158.114 Base-Backbone interact. energy: 1.506 local terms energy: -146.875251 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.137396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.137396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433909 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -142.664 Base-Backbone interact. energy: -1.206 local terms energy: -150.096263 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.719 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -468.329890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.329890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059887 (E_RNA) where: Base-Base interactions energy: -326.446 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.041 local terms energy: -142.573131 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -491.144692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185404 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -132.415 Base-Backbone interact. energy: -1.297 local terms energy: -139.753091 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -37.959 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -449.095530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.095530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.998654 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.324 local terms energy: -120.146698 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -407.003915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.003915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.629435 (E_RNA) where: Base-Base interactions energy: -290.580 where: short stacking energy: -103.295 Base-Backbone interact. energy: -1.612 local terms energy: -117.437229 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -14.845 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -600.804116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467857 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.730 local terms energy: -170.643307 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -580.263085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.453024 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -154.128 Base-Backbone interact. energy: -1.166 local terms energy: -161.491738 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -577.341267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710548 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -157.670 Base-Backbone interact. energy: -2.268 local terms energy: -158.564901 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -569.457307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156114 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -147.557 Base-Backbone interact. energy: -1.089 local terms energy: -162.918454 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -557.399402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013180 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.134 local terms energy: -154.164926 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.027925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.027925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.355669 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -158.450 Base-Backbone interact. energy: -1.780 local terms energy: -146.276940 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -459.583772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.115337 (E_RNA) where: Base-Base interactions energy: -325.099 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.232 local terms energy: -134.784396 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -451.799813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.799813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.107636 (E_RNA) where: Base-Base interactions energy: -326.739 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.778 local terms energy: -124.590051 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -489.454114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.454114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.036917 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.684 local terms energy: -131.398817 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -38.837 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -428.056859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.056859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.634529 (E_RNA) where: Base-Base interactions energy: -312.230 where: short stacking energy: -120.586 Base-Backbone interact. energy: 1.760 local terms energy: -119.164466 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -596.726148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080945 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.484 local terms energy: -156.487408 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -45.873 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -578.414226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066828 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -152.868 Base-Backbone interact. energy: 1.052 local terms energy: -168.614358 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -581.189948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306771 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -155.549 Base-Backbone interact. energy: -1.916 local terms energy: -157.808751 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -570.374957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797258 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -160.747 Base-Backbone interact. energy: -1.088 local terms energy: -160.439864 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.350 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -535.862694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.862694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540253 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -140.050 Base-Backbone interact. energy: -1.024 local terms energy: -160.546278 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -41.863 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -528.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935889 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -150.432 Base-Backbone interact. energy: 3.824 local terms energy: -147.110115 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -473.150003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637381 (E_RNA) where: Base-Base interactions energy: -334.121 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.241 local terms energy: -139.275104 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -441.767790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.767790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.646901 (E_RNA) where: Base-Base interactions energy: -322.050 where: short stacking energy: -123.220 Base-Backbone interact. energy: -1.022 local terms energy: -124.574481 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 5.879 (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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -453.621109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.621109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.204370 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.531 local terms energy: -119.641691 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.736 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -482.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.221303 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.141 local terms energy: -139.732213 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -592.131037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168510 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -154.902 Base-Backbone interact. energy: -2.290 local terms energy: -157.972057 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -46.048 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -573.915402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659422 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.942 local terms energy: -160.494292 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -42.361 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -579.277211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142668 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.318 local terms energy: -159.087685 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -565.735603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181280 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -150.273 Base-Backbone interact. energy: -3.207 local terms energy: -166.044314 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -538.450545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.450545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.061470 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -144.527 Base-Backbone interact. energy: -2.300 local terms energy: -151.404485 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -535.934505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326490 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -146.824 Base-Backbone interact. energy: -1.144 local terms energy: -139.164747 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -485.820870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.820870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.332027 (E_RNA) where: Base-Base interactions energy: -336.773 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.529 local terms energy: -149.029649 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -452.131340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.579074 (E_RNA) where: Base-Base interactions energy: -321.949 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.001 local terms energy: -131.629198 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -28.348 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -446.434761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.434761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.782264 (E_RNA) where: Base-Base interactions energy: -328.066 where: short stacking energy: -120.100 Base-Backbone interact. energy: 1.941 local terms energy: -122.657305 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -489.241450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.168258 (E_RNA) where: Base-Base interactions energy: -351.731 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.686 local terms energy: -137.751567 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.693807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191531 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -156.221 Base-Backbone interact. energy: -1.622 local terms energy: -156.576274 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -577.908025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814325 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -167.880 Base-Backbone interact. energy: -1.044 local terms energy: -160.957015 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -575.904893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657824 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -149.110 Base-Backbone interact. energy: -2.702 local terms energy: -174.629713 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -565.589588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771866 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.657 local terms energy: -152.778240 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.736089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929437 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -159.595 Base-Backbone interact. energy: -1.139 local terms energy: -151.054102 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.193 (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: 120 Temperature: 1.150000 Total energy: -555.048327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.048327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756409 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.932 local terms energy: -148.973802 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -456.708753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.708753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.647243 (E_RNA) where: Base-Base interactions energy: -338.549 where: short stacking energy: -129.114 Base-Backbone interact. energy: 1.943 local terms energy: -122.042012 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -26.538 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -461.976621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.158141 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.791 local terms energy: -143.861199 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -480.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.774857 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -133.606 Base-Backbone interact. energy: 1.397 local terms energy: -113.108533 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -442.941024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.941024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.562387 (E_RNA) where: Base-Base interactions energy: -321.262 where: short stacking energy: -117.580 Base-Backbone interact. energy: 0.121 local terms energy: -126.421311 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 4.621 (S_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: 121 Temperature: 0.900000 Total energy: -603.936938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.936938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880006 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -164.591 Base-Backbone interact. energy: -1.045 local terms energy: -169.201331 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337649 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -154.250 Base-Backbone interact. energy: -1.352 local terms energy: -163.945415 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -570.685411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206048 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -160.216 Base-Backbone interact. energy: 0.296 local terms energy: -160.254208 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -555.871620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404300 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -151.097 Base-Backbone interact. energy: -1.286 local terms energy: -155.054818 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -550.744098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393347 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -137.361 Base-Backbone interact. energy: -1.094 local terms energy: -153.778979 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -545.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216617 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -143.450 Base-Backbone interact. energy: -2.036 local terms energy: -150.833408 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -461.487799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.859710 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -124.778 Base-Backbone interact. energy: 6.387 local terms energy: -134.364302 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -515.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493260 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.268 local terms energy: -135.073800 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -36.309 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -446.189648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.189648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.374692 (E_RNA) where: Base-Base interactions energy: -316.871 where: short stacking energy: -118.019 Base-Backbone interact. energy: -1.221 local terms energy: -128.282492 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -428.622516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.622516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.895987 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -111.800 Base-Backbone interact. energy: 0.369 local terms energy: -116.261541 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -25.764 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -593.143447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944154 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.221 local terms energy: -169.487422 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -572.033412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536213 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.737 local terms energy: -163.874708 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -581.158394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323211 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -162.178 Base-Backbone interact. energy: 0.623 local terms energy: -163.934574 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -561.588779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646163 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -158.910 Base-Backbone interact. energy: -1.200 local terms energy: -159.002921 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -544.580708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413100 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -143.162 Base-Backbone interact. energy: -1.513 local terms energy: -146.640778 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.762 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.607082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.247851 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -138.543 Base-Backbone interact. energy: -1.319 local terms energy: -143.787709 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -494.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647140 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.508 local terms energy: -138.390206 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.000 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -464.337686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.337686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.053015 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.499 local terms energy: -142.742764 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -438.563624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.237927 (E_RNA) where: Base-Base interactions energy: -317.381 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.903 local terms energy: -122.953462 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -22.041 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -444.922047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.922047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226354 (E_RNA) where: Base-Base interactions energy: -318.373 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.628 local terms energy: -126.225288 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -598.444588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554213 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.024 local terms energy: -162.991223 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -586.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178786 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.261 local terms energy: -164.358835 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.956449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733075 (E_RNA) where: Base-Base interactions energy: -404.278 where: short stacking energy: -151.213 Base-Backbone interact. energy: 0.718 local terms energy: -168.173124 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -554.920360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569329 (E_RNA) where: Base-Base interactions energy: -395.802 where: short stacking energy: -149.356 Base-Backbone interact. energy: -1.038 local terms energy: -158.728913 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -543.769680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036536 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -151.870 Base-Backbone interact. energy: -1.644 local terms energy: -138.903600 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -533.732757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.732757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480933 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -146.242 Base-Backbone interact. energy: -2.172 local terms energy: -150.514633 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -545.307355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.307355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865568 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -143.228 Base-Backbone interact. energy: 0.216 local terms energy: -148.288634 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -449.456039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.456039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.724653 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.381 local terms energy: -130.665961 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -30.924 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -463.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.315752 (E_RNA) where: Base-Base interactions energy: -331.137 where: short stacking energy: -125.388 Base-Backbone interact. energy: 0.643 local terms energy: -134.821182 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -427.519898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.519898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.111090 (E_RNA) where: Base-Base interactions energy: -310.610 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.516 local terms energy: -116.984439 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -603.388702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.225815 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -158.447 Base-Backbone interact. energy: -2.169 local terms energy: -169.069326 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -572.782936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.411684 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -159.205 Base-Backbone interact. energy: 0.495 local terms energy: -169.160972 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -565.832556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318574 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -148.928 Base-Backbone interact. energy: -1.043 local terms energy: -155.213558 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -564.195819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.161475 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -160.756 Base-Backbone interact. energy: 0.252 local terms energy: -155.301911 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.290 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -536.506995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590997 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -144.987 Base-Backbone interact. energy: -1.944 local terms energy: -146.369392 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -43.699 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -539.344657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256361 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -145.124 Base-Backbone interact. energy: -1.240 local terms energy: -149.698544 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -532.441243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.441243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536327 (E_RNA) where: Base-Base interactions energy: -387.149 where: short stacking energy: -146.191 Base-Backbone interact. energy: 1.825 local terms energy: -147.212635 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -428.708706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.708706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.798433 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -123.880 Base-Backbone interact. energy: 1.939 local terms energy: -117.584329 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -437.777446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.777446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459683 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.927 local terms energy: -111.166762 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -418.580344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.580344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.786689 (E_RNA) where: Base-Base interactions energy: -291.243 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.198 local terms energy: -129.345845 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -30.109 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -596.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500928 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.572 local terms energy: -164.045941 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -579.207653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333228 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.146 local terms energy: -161.875973 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -568.078872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424232 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -146.281 Base-Backbone interact. energy: 1.108 local terms energy: -159.014322 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -565.229262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689251 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -160.394 Base-Backbone interact. energy: -1.036 local terms energy: -147.033106 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -535.626118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.693637 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.884 local terms energy: -149.352606 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -528.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318660 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -148.126 Base-Backbone interact. energy: -1.066 local terms energy: -144.307706 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -526.687682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.687682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083893 (E_RNA) where: Base-Base interactions energy: -385.971 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.835 local terms energy: -140.277519 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -462.170723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.022986 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.646 local terms energy: -128.635671 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -433.635850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.635850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.648248 (E_RNA) where: Base-Base interactions energy: -306.245 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.794 local terms energy: -127.610128 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -422.912275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.912275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.386317 (E_RNA) where: Base-Base interactions energy: -301.491 where: short stacking energy: -112.548 Base-Backbone interact. energy: 0.775 local terms energy: -122.670393 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -599.543858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655452 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.555 local terms energy: -166.228397 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -581.824463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922351 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.973 local terms energy: -160.456023 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -569.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810825 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -149.449 Base-Backbone interact. energy: -1.118 local terms energy: -159.498476 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.971 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -557.452711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986626 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.490 local terms energy: -152.498505 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -544.899352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734062 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -140.015 Base-Backbone interact. energy: -1.517 local terms energy: -151.962413 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -541.993577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612698 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -139.294 Base-Backbone interact. energy: 0.098 local terms energy: -152.617446 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -525.217819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.705174 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.278 local terms energy: -132.036228 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -42.340 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -469.768270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.768270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810280 (E_RNA) where: Base-Base interactions energy: -338.800 where: short stacking energy: -123.332 Base-Backbone interact. energy: -1.373 local terms energy: -130.636982 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -24.355 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -455.586046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.586046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.470147 (E_RNA) where: Base-Base interactions energy: -338.102 where: short stacking energy: -121.315 Base-Backbone interact. energy: 1.552 local terms energy: -119.920128 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -26.499 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: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -447.136955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.623468 (E_RNA) where: Base-Base interactions energy: -323.655 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.204 local terms energy: -123.764675 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -595.955453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911565 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.272 local terms energy: -160.988854 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -45.052 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -577.606374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795910 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -155.477 Base-Backbone interact. energy: -3.108 local terms energy: -157.903396 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -583.090106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340937 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -166.664 Base-Backbone interact. energy: -1.552 local terms energy: -161.377274 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -542.136138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484470 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.617 local terms energy: -139.268071 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -556.773430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352026 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -139.662 Base-Backbone interact. energy: -0.852 local terms energy: -155.548033 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -536.778841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.151241 (E_RNA) where: Base-Base interactions energy: -390.003 where: short stacking energy: -143.369 Base-Backbone interact. energy: -1.097 local terms energy: -146.051386 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.011373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464908 (E_RNA) where: Base-Base interactions energy: -361.058 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.641 local terms energy: -163.765406 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -455.762071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084227 (E_RNA) where: Base-Base interactions energy: -337.700 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.793 local terms energy: -117.591356 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -452.665529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.665529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.895114 (E_RNA) where: Base-Base interactions energy: -339.070 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.652 local terms energy: -113.172728 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -439.726485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.726485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.947041 (E_RNA) where: Base-Base interactions energy: -311.313 where: short stacking energy: -116.405 Base-Backbone interact. energy: -0.012 local terms energy: -128.622447 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -599.172466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873544 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.170 local terms energy: -173.024697 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -579.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211730 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -155.503 Base-Backbone interact. energy: -1.556 local terms energy: -155.031675 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -563.799494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425536 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -149.838 Base-Backbone interact. energy: -1.582 local terms energy: -157.418590 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -574.764176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846849 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.562 local terms energy: -161.889237 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -551.572579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.327481 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -154.412 Base-Backbone interact. energy: -2.245 local terms energy: -151.778625 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -40.926 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -520.029933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346469 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.669 local terms energy: -141.195250 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -543.075486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.075486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.331411 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -148.176 Base-Backbone interact. energy: 1.938 local terms energy: -150.622383 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -456.376183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.376183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.746543 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -118.916 Base-Backbone interact. energy: 0.638 local terms energy: -129.269259 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 6.370 (S_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: 128 Temperature: 1.300000 Total energy: -453.913613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.913613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.349588 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.249 local terms energy: -144.273907 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -411.855834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.855834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.419393 (E_RNA) where: Base-Base interactions energy: -322.465 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.151 local terms energy: -89.802523 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -604.985129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.985129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.768496 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -160.061 Base-Backbone interact. energy: -1.175 local terms energy: -162.518365 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -578.401225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948017 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.137 local terms energy: -158.615995 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -562.496419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126730 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -145.671 Base-Backbone interact. energy: -1.070 local terms energy: -155.715527 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -566.267109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919370 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -153.160 Base-Backbone interact. energy: 0.372 local terms energy: -152.519520 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -564.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316980 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.235 local terms energy: -161.407101 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.187 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -540.773143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.773143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525956 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.934 local terms energy: -143.798795 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.972658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.972658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834275 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -141.290 Base-Backbone interact. energy: 0.909 local terms energy: -146.633474 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -476.628248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.247096 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.413 local terms energy: -147.797077 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -411.070021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.070021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.070698 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.600 local terms energy: -121.703540 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 4.001 (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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -393.213618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.213618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112290 (E_RNA) where: Base-Base interactions energy: -271.748 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.424 local terms energy: -121.940247 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -594.356467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450468 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -154.798 Base-Backbone interact. energy: 0.133 local terms energy: -165.491769 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -576.708961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.708961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552428 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.899 local terms energy: -154.881952 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -567.085405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565739 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -151.061 Base-Backbone interact. energy: 0.309 local terms energy: -143.551893 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -560.050455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973453 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -156.975 Base-Backbone interact. energy: -1.285 local terms energy: -165.358279 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -527.435104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399885 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.726 local terms energy: -137.404411 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -521.074429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.074429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.004613 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -136.370 Base-Backbone interact. energy: -3.068 local terms energy: -149.011437 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -532.100403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.100403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932083 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -142.014 Base-Backbone interact. energy: 1.992 local terms energy: -142.897394 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -38.700 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -462.738748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168518 (E_RNA) where: Base-Base interactions energy: -314.473 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.571 local terms energy: -148.123951 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -418.521240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466232 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.755 local terms energy: -121.559965 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -381.383152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.383152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.010624 (E_RNA) where: Base-Base interactions energy: -274.352 where: short stacking energy: -101.655 Base-Backbone interact. energy: 2.782 local terms energy: -111.440650 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 1.627 (S_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: 131 Temperature: 0.900000 Total energy: -591.356614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371110 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.865 local terms energy: -169.779615 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -594.967943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598994 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -159.444 Base-Backbone interact. energy: -1.667 local terms energy: -171.550650 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -561.939855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025480 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -141.787 Base-Backbone interact. energy: -1.430 local terms energy: -161.460999 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -45.959 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -573.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983838 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -156.262 Base-Backbone interact. energy: -1.847 local terms energy: -162.732747 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -540.903997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389430 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -149.066 Base-Backbone interact. energy: 0.887 local terms energy: -147.964974 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -509.445222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897914 (E_RNA) where: Base-Base interactions energy: -369.736 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.897 local terms energy: -139.265404 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -509.728028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.728028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985405 (E_RNA) where: Base-Base interactions energy: -365.058 where: short stacking energy: -135.844 Base-Backbone interact. energy: -1.774 local terms energy: -143.153991 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -474.613413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.613413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.884934 (E_RNA) where: Base-Base interactions energy: -335.618 where: short stacking energy: -131.674 Base-Backbone interact. energy: 2.276 local terms energy: -141.542490 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -418.009727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.009727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.983303 (E_RNA) where: Base-Base interactions energy: -295.628 where: short stacking energy: -113.377 Base-Backbone interact. energy: -0.511 local terms energy: -123.844858 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -27.045 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -389.871634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.871634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.080202 (E_RNA) where: Base-Base interactions energy: -280.317 where: short stacking energy: -100.573 Base-Backbone interact. energy: 0.587 local terms energy: -111.349733 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -21.217 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.499061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007173 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.366 local terms energy: -180.305150 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -593.923691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064511 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -157.998 Base-Backbone interact. energy: -1.765 local terms energy: -157.068842 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -557.737685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892579 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -152.919 Base-Backbone interact. energy: -1.722 local terms energy: -165.467317 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -44.433 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -554.879850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.879850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681741 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -147.345 Base-Backbone interact. energy: -2.978 local terms energy: -150.144061 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -535.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267636 (E_RNA) where: Base-Base interactions energy: -378.363 where: short stacking energy: -141.686 Base-Backbone interact. energy: -1.127 local terms energy: -157.777327 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.573 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -509.114752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.114752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424773 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -146.896 Base-Backbone interact. energy: -1.600 local terms energy: -137.275984 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -529.647716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.647716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286377 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.027 local terms energy: -154.389670 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -459.726713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.726713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.227308 (E_RNA) where: Base-Base interactions energy: -311.093 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.759 local terms energy: -148.374715 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -405.528545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.528545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.006959 (E_RNA) where: Base-Base interactions energy: -306.556 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.207 local terms energy: -103.244137 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -21.211 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -394.324836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.747526 (E_RNA) where: Base-Base interactions energy: -291.749 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.211 local terms energy: -105.787897 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -591.791785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228402 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -158.377 Base-Backbone interact. energy: -1.098 local terms energy: -155.340899 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -572.903624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312034 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -150.511 Base-Backbone interact. energy: -1.141 local terms energy: -162.915499 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -577.009586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436237 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -153.195 Base-Backbone interact. energy: -1.282 local terms energy: -164.987146 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -45.265 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -569.357073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144632 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.424 local terms energy: -169.632834 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -541.961265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648878 (E_RNA) where: Base-Base interactions energy: -389.429 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.603 local terms energy: -153.822963 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -539.390312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.390312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950591 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -150.414 Base-Backbone interact. energy: -1.126 local terms energy: -152.225740 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -521.521063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.521063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460259 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -141.148 Base-Backbone interact. energy: -1.236 local terms energy: -139.171830 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.966 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -455.509113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942612 (E_RNA) where: Base-Base interactions energy: -314.522 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.504 local terms energy: -140.917352 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -420.338178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.338178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.482403 (E_RNA) where: Base-Base interactions energy: -292.596 where: short stacking energy: -119.410 Base-Backbone interact. energy: -1.448 local terms energy: -131.437841 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -410.059506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.059506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.539228 (E_RNA) where: Base-Base interactions energy: -300.779 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.530 local terms energy: -111.230110 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -25.255 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -592.731509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550402 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.661 local terms energy: -161.583508 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.015123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085515 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.257 local terms energy: -162.528970 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -44.021 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -563.732070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970246 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.939 local terms energy: -165.273209 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -576.475249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159318 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.984 local terms energy: -155.099848 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -554.143022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.832052 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.641 local terms energy: -151.904188 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -534.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751522 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -141.707 Base-Backbone interact. energy: 1.574 local terms energy: -145.044341 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -43.254 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -514.230270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178026 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -138.415 Base-Backbone interact. energy: -1.603 local terms energy: -137.151244 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -454.511648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.511648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.880162 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -137.406 Base-Backbone interact. energy: 1.809 local terms energy: -130.557891 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -405.434631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.901149 (E_RNA) where: Base-Base interactions energy: -287.811 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.405 local terms energy: -118.685177 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -25.590 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -408.871357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.871357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.865653 (E_RNA) where: Base-Base interactions energy: -292.408 where: short stacking energy: -116.915 Base-Backbone interact. energy: 1.125 local terms energy: -119.582793 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.816 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -592.749217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604271 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -162.081 Base-Backbone interact. energy: -1.468 local terms energy: -161.720188 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -556.775341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619708 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.813 local terms energy: -150.127655 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -583.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.299922 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -163.545 Base-Backbone interact. energy: -1.457 local terms energy: -153.086772 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -575.750219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619151 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -148.678 Base-Backbone interact. energy: -1.558 local terms energy: -166.549182 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -547.692770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763398 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.532 local terms energy: -149.752390 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.071 (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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -544.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831933 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -150.631 Base-Backbone interact. energy: -2.003 local terms energy: -148.509410 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -522.119408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.220114 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.281 local terms energy: -142.123045 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -39.285 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -476.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353186 (E_RNA) where: Base-Base interactions energy: -332.915 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.199 local terms energy: -143.238546 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.112 (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: 135 Temperature: 1.300000 Total energy: -394.196465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.196465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.090442 (E_RNA) where: Base-Base interactions energy: -301.592 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.130 local terms energy: -93.368324 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -390.697271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.548657 (E_RNA) where: Base-Base interactions energy: -287.790 where: short stacking energy: -112.365 Base-Backbone interact. energy: -1.114 local terms energy: -103.644903 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -24.388 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -597.565285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.565285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825201 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.558 local terms energy: -163.441861 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -585.977436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216721 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -159.507 Base-Backbone interact. energy: -1.813 local terms energy: -161.019247 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -569.237512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070011 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -147.323 Base-Backbone interact. energy: -1.131 local terms energy: -161.445821 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.111 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -557.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171091 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.854 local terms energy: -142.245880 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -541.106042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.106042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320924 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.908 local terms energy: -135.278248 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -554.612898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175440 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.195 local terms energy: -162.278767 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -515.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657337 (E_RNA) where: Base-Base interactions energy: -365.891 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.617 local terms energy: -149.148787 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -446.319384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.631341 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -125.298 Base-Backbone interact. energy: 0.475 local terms energy: -127.559709 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -443.672444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.672444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.572175 (E_RNA) where: Base-Base interactions energy: -317.599 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.742 local terms energy: -126.231375 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -391.804104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.804104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.942838 (E_RNA) where: Base-Base interactions energy: -269.191 where: short stacking energy: -97.098 Base-Backbone interact. energy: 0.344 local terms energy: -124.096250 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -593.949721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738096 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.902 local terms energy: -171.157850 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.791 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: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -578.764693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128531 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.293 local terms energy: -175.870598 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -566.852298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164166 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -152.913 Base-Backbone interact. energy: -2.814 local terms energy: -162.394085 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -564.187586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.187586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088262 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -155.577 Base-Backbone interact. energy: -1.137 local terms energy: -157.944990 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -553.434517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.236172 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -158.192 Base-Backbone interact. energy: -1.807 local terms energy: -148.958254 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -548.260293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450685 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.763 local terms energy: -146.498357 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -509.117354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.117354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.391191 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.443 local terms energy: -139.573448 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -450.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938311 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -127.141 Base-Backbone interact. energy: 0.296 local terms energy: -131.332259 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -438.528621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.528621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.170068 (E_RNA) where: Base-Base interactions energy: -326.089 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.729 local terms energy: -114.352659 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -28.232 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -399.614063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.614063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.337151 (E_RNA) where: Base-Base interactions energy: -278.413 where: short stacking energy: -102.136 Base-Backbone interact. energy: -1.206 local terms energy: -122.718465 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -30.425 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -592.812574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844799 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -159.999 Base-Backbone interact. energy: -1.838 local terms energy: -164.621806 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.032 (S_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: 138 Temperature: 0.950000 Total energy: -582.016873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782635 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -163.611 Base-Backbone interact. energy: 2.931 local terms energy: -163.052207 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -564.209580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920042 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -146.800 Base-Backbone interact. energy: -1.018 local terms energy: -165.027888 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -568.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.227132 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -145.855 Base-Backbone interact. energy: -1.567 local terms energy: -149.002363 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -546.985220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.663109 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.740 local terms energy: -157.226809 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -529.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411133 (E_RNA) where: Base-Base interactions energy: -394.734 where: short stacking energy: -143.392 Base-Backbone interact. energy: -1.250 local terms energy: -134.426476 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -514.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.132382 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -139.592 Base-Backbone interact. energy: -1.706 local terms energy: -146.511854 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -458.386805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.954948 (E_RNA) where: Base-Base interactions energy: -311.384 where: short stacking energy: -132.462 Base-Backbone interact. energy: 0.459 local terms energy: -148.030443 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -391.541241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.371194 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.467 local terms energy: -117.705955 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 5.830 (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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -453.923908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.162327 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.415 local terms energy: -127.450787 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -596.768807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250554 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -164.743 Base-Backbone interact. energy: -1.580 local terms energy: -169.668309 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -584.359133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326242 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -156.416 Base-Backbone interact. energy: 0.030 local terms energy: -168.704778 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -581.715906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233236 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -159.676 Base-Backbone interact. energy: -1.454 local terms energy: -148.798683 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -568.360252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783758 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.673 local terms energy: -164.650317 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -557.227422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201799 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -150.527 Base-Backbone interact. energy: -1.610 local terms energy: -152.551175 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -43.268 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -547.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193798 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.914 local terms energy: -144.370935 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -522.770331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.770331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838033 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -146.385 Base-Backbone interact. energy: -1.418 local terms energy: -147.770334 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -447.548425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.548425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700129 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.205 local terms energy: -127.552009 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -407.940092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.940092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.309630 (E_RNA) where: Base-Base interactions energy: -285.049 where: short stacking energy: -118.369 Base-Backbone interact. energy: 2.143 local terms energy: -131.403138 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -411.501506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.501506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.634444 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.656 local terms energy: -112.331191 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -594.181726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735314 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -158.543 Base-Backbone interact. energy: -1.231 local terms energy: -174.974385 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.903 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: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -586.397260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742057 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.730 local terms energy: -163.429071 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -573.895127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060880 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -158.246 Base-Backbone interact. energy: -1.370 local terms energy: -150.592197 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -43.964 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -581.463474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004082 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -150.692 Base-Backbone interact. energy: -1.030 local terms energy: -173.490048 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -551.943865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821199 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -148.329 Base-Backbone interact. energy: -2.121 local terms energy: -137.608371 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -537.829669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.654273 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -141.197 Base-Backbone interact. energy: 0.183 local terms energy: -152.342520 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -459.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.252758 (E_RNA) where: Base-Base interactions energy: -308.417 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.266 local terms energy: -151.569451 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -494.666885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.874294 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -135.804 Base-Backbone interact. energy: -1.028 local terms energy: -137.360346 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -436.798834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.798834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.224677 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.109 local terms energy: -113.679341 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -28.370 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -396.734899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.954275 (E_RNA) where: Base-Base interactions energy: -282.283 where: short stacking energy: -114.002 Base-Backbone interact. energy: 0.976 local terms energy: -120.647212 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -27.724 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -585.368874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342239 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -158.216 Base-Backbone interact. energy: -1.695 local terms energy: -155.717421 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -44.274 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -573.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781582 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.677 local terms energy: -156.138592 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -567.240334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727160 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.724 local terms energy: -156.297561 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.923820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077357 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -159.974 Base-Backbone interact. energy: 3.584 local terms energy: -158.593854 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -555.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825076 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -140.225 Base-Backbone interact. energy: 1.047 local terms energy: -153.671509 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -42.878 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -519.852782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701709 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -136.000 Base-Backbone interact. energy: -2.863 local terms energy: -142.904783 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -476.076255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.076255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.446691 (E_RNA) where: Base-Base interactions energy: -330.862 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.055 local terms energy: -145.529838 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -492.186779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.186779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573072 (E_RNA) where: Base-Base interactions energy: -361.015 where: short stacking energy: -129.039 Base-Backbone interact. energy: 0.190 local terms energy: -131.748673 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -424.478235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.478235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.261923 (E_RNA) where: Base-Base interactions energy: -307.242 where: short stacking energy: -118.331 Base-Backbone interact. energy: -0.089 local terms energy: -118.930451 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -29.855 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -405.770953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.131292 (E_RNA) where: Base-Base interactions energy: -283.657 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.662 local terms energy: -123.812055 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -27.654 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -591.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338147 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.205 local terms energy: -170.026485 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -579.494709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714234 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -149.744 Base-Backbone interact. energy: -1.903 local terms energy: -169.173027 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -46.847 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -575.755668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160461 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -150.958 Base-Backbone interact. energy: -1.353 local terms energy: -165.777720 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -567.065835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537786 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -160.302 Base-Backbone interact. energy: -1.056 local terms energy: -145.817785 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -533.943389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670949 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -133.679 Base-Backbone interact. energy: -0.241 local terms energy: -142.616527 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -531.573245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.573245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263321 (E_RNA) where: Base-Base interactions energy: -390.809 where: short stacking energy: -145.000 Base-Backbone interact. energy: -1.143 local terms energy: -140.311161 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -521.498870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.992747 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -139.524 Base-Backbone interact. energy: -0.065 local terms energy: -141.483796 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -443.182614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.182614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.478294 (E_RNA) where: Base-Base interactions energy: -318.714 where: short stacking energy: -129.172 Base-Backbone interact. energy: -0.110 local terms energy: -124.654171 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -407.256585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.256585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595535 (E_RNA) where: Base-Base interactions energy: -299.787 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.920 local terms energy: -107.888441 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -25.925 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -429.044374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.044374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.274467 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -113.763 Base-Backbone interact. energy: 1.986 local terms energy: -121.983532 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -587.702887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352223 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.385 local terms energy: -158.135599 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -582.665891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122517 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -167.267 Base-Backbone interact. energy: 6.239 local terms energy: -150.743488 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -573.729284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942225 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -145.422 Base-Backbone interact. energy: -1.246 local terms energy: -162.608589 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -552.730131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362213 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -148.748 Base-Backbone interact. energy: -1.854 local terms energy: -156.127622 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -549.848517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.848517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.093941 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -142.280 Base-Backbone interact. energy: -1.320 local terms energy: -159.840874 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -519.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656056 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.393 local terms energy: -147.158651 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -42.874 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -531.061698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.061698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776279 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.802 local terms energy: -141.718977 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -431.260475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.260475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.041086 (E_RNA) where: Base-Base interactions energy: -304.403 where: short stacking energy: -125.487 Base-Backbone interact. energy: -0.130 local terms energy: -130.508112 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 3.781 (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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -404.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.670640 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -105.097 Base-Backbone interact. energy: 0.508 local terms energy: -104.260133 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -412.097021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.097021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844759 (E_RNA) where: Base-Base interactions energy: -299.644 where: short stacking energy: -113.127 Base-Backbone interact. energy: 0.909 local terms energy: -115.109940 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -26.762 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -586.910758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935889 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.563 local terms energy: -168.366453 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. 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: -585.373426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697706 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -163.842 Base-Backbone interact. energy: -1.231 local terms energy: -168.796990 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -567.704309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.704309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266151 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.859 local terms energy: -163.399872 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -555.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266234 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -150.674 Base-Backbone interact. energy: -1.142 local terms energy: -128.964937 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -556.663458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223073 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -153.701 Base-Backbone interact. energy: -1.216 local terms energy: -151.346237 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -520.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736213 (E_RNA) where: Base-Base interactions energy: -371.922 where: short stacking energy: -150.187 Base-Backbone interact. energy: -2.734 local terms energy: -147.079867 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -520.516982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.222583 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -142.811 Base-Backbone interact. energy: -2.411 local terms energy: -133.627265 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -452.583597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.583597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.898434 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -130.184 Base-Backbone interact. energy: 0.426 local terms energy: -134.011532 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -420.648469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.648469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.208991 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -112.455 Base-Backbone interact. energy: -0.203 local terms energy: -120.330049 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -391.385388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.385388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.896906 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.067 local terms energy: -121.280062 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -26.510 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -599.717540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.717540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962141 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -165.574 Base-Backbone interact. energy: 0.831 local terms energy: -179.257793 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -578.126835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593368 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -161.707 Base-Backbone interact. energy: -1.477 local terms energy: -152.247334 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.624 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -572.203342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069620 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -146.506 Base-Backbone interact. energy: -1.381 local terms energy: -155.410003 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -566.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103851 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -139.229 Base-Backbone interact. energy: -1.084 local terms energy: -165.794176 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -549.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372587 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.697 local terms energy: -149.075666 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -530.023448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.023448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269146 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.205 local terms energy: -139.195803 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -519.927114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.927114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.821660 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -140.324 Base-Backbone interact. energy: -1.212 local terms energy: -140.196021 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -456.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.095335 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -130.295 Base-Backbone interact. energy: 0.139 local terms energy: -149.311616 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -414.572767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.572767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.654661 (E_RNA) where: Base-Base interactions energy: -289.392 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.960 local terms energy: -127.302271 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -29.121 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -380.765457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.077300 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -101.888 Base-Backbone interact. energy: 6.002 local terms energy: -117.432087 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -20.545 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -597.136914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968914 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.581 local terms energy: -159.492934 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -45.678 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -573.914805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152254 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -155.067 Base-Backbone interact. energy: -1.595 local terms energy: -157.740566 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -588.220334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043888 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.725 local terms energy: -161.021171 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -566.393489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504530 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.657 local terms energy: -149.262123 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -545.686132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.686132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348432 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.652 local terms energy: -147.213189 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -511.806238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.144717 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.341 local terms energy: -137.681436 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -515.653111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.706948 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -134.490 Base-Backbone interact. energy: -1.112 local terms energy: -139.130535 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -461.895371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.895371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.832299 (E_RNA) where: Base-Base interactions energy: -312.385 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.622 local terms energy: -149.826210 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -386.197534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.365921 (E_RNA) where: Base-Base interactions energy: -284.209 where: short stacking energy: -113.372 Base-Backbone interact. energy: 0.001 local terms energy: -107.158019 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -439.688236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.688236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069565 (E_RNA) where: Base-Base interactions energy: -309.282 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.798 local terms energy: -130.989464 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -26.873 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -590.538313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272680 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -154.520 Base-Backbone interact. energy: -3.195 local terms energy: -171.144199 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -582.325441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579125 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -164.736 Base-Backbone interact. energy: -1.204 local terms energy: -167.590676 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -574.355813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.970525 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -151.344 Base-Backbone interact. energy: -1.078 local terms energy: -153.506786 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -42.317 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -571.532385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824548 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.216 local terms energy: -152.636161 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -45.448 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -533.817146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500993 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -149.930 Base-Backbone interact. energy: -1.155 local terms energy: -155.640298 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -552.606731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119685 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -144.274 Base-Backbone interact. energy: -1.624 local terms energy: -151.698922 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -479.566353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.566353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.821989 (E_RNA) where: Base-Base interactions energy: -350.877 where: short stacking energy: -124.785 Base-Backbone interact. energy: 0.406 local terms energy: -129.351736 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -479.969416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.969416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238293 (E_RNA) where: Base-Base interactions energy: -328.338 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.443 local terms energy: -151.457272 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -418.761612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.761612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.163099 (E_RNA) where: Base-Base interactions energy: -297.664 where: short stacking energy: -112.966 Base-Backbone interact. energy: 0.185 local terms energy: -124.683355 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 3.401 (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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -455.175644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.175644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.535562 (E_RNA) where: Base-Base interactions energy: -324.484 where: short stacking energy: -119.704 Base-Backbone interact. energy: 2.155 local terms energy: -134.205983 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -28.641 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -597.337761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169551 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -159.534 Base-Backbone interact. energy: -1.007 local terms energy: -169.803760 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.070 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -579.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228467 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -157.273 Base-Backbone interact. energy: -1.483 local terms energy: -167.483661 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -581.764209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973100 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -145.078 Base-Backbone interact. energy: -0.895 local terms energy: -159.357120 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -45.064 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -574.661256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.661256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929789 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -155.491 Base-Backbone interact. energy: 0.757 local terms energy: -157.630339 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -557.613307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913252 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -156.316 Base-Backbone interact. energy: -1.416 local terms energy: -158.039237 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -46.519 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -518.875986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370443 (E_RNA) where: Base-Base interactions energy: -389.454 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.185 local terms energy: -130.731845 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -38.025 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -468.813328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077848 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.071 local terms energy: -149.076814 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -495.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.881378 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -130.783 Base-Backbone interact. energy: -1.095 local terms energy: -127.188424 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -432.705998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.705998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463543 (E_RNA) where: Base-Base interactions energy: -312.479 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.316 local terms energy: -120.668176 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -382.199341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.199341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.135657 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -113.530 Base-Backbone interact. energy: 3.220 local terms energy: -109.149741 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -16.924 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -589.811456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.811456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918052 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -161.103 Base-Backbone interact. energy: -1.338 local terms energy: -158.569058 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -585.417216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070772 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -152.424 Base-Backbone interact. energy: 2.840 local terms energy: -158.482095 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -570.954839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205713 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.419 local terms energy: -167.347857 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -564.421282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581154 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -154.433 Base-Backbone interact. energy: -2.802 local terms energy: -158.411792 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.495620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378358 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.591 local terms energy: -147.049599 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -541.724661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595620 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -149.325 Base-Backbone interact. energy: -3.074 local terms energy: -141.974152 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -43.911 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -484.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638766 (E_RNA) where: Base-Base interactions energy: -346.842 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.294 local terms energy: -137.502975 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -489.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.446393 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -149.384 Base-Backbone interact. energy: -1.824 local terms energy: -131.660099 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -415.106988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.106988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.315481 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.764 local terms energy: -106.875590 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -21.452 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -407.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.536760 (E_RNA) where: Base-Base interactions energy: -295.406 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.890 local terms energy: -117.240867 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -598.780259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185491 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.480 local terms energy: -171.735089 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.874 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -583.525391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273439 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.010 local terms energy: -168.429848 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -569.883930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391069 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -163.571 Base-Backbone interact. energy: 1.107 local terms energy: -154.355522 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -546.544725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.803492 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.987 local terms energy: -159.186501 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -45.198 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -563.669276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080152 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.483 local terms energy: -149.184368 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -523.406868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.406868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.108853 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -135.244 Base-Backbone interact. energy: -0.481 local terms energy: -134.058913 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -480.509120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766119 (E_RNA) where: Base-Base interactions energy: -336.080 where: short stacking energy: -122.289 Base-Backbone interact. energy: -2.023 local terms energy: -142.663201 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -458.117901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.117901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.401561 (E_RNA) where: Base-Base interactions energy: -307.246 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.147 local terms energy: -151.008452 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -386.698565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.469469 (E_RNA) where: Base-Base interactions energy: -288.607 where: short stacking energy: -97.928 Base-Backbone interact. energy: 2.621 local terms energy: -102.483283 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -12.496 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -405.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.691669 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.994 local terms energy: -112.386255 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -31.210 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -597.402856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250938 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -165.166 Base-Backbone interact. energy: -2.344 local terms energy: -168.601810 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -582.526884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923422 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.963 local terms energy: -151.162648 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -564.664650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101380 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.420 local terms energy: -156.040636 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.381 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -574.749211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373437 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.651 local terms energy: -163.646490 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -550.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603489 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -154.789 Base-Backbone interact. energy: -1.159 local terms energy: -153.459595 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -46.775 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -540.346621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131814 (E_RNA) where: Base-Base interactions energy: -388.331 where: short stacking energy: -143.640 Base-Backbone interact. energy: 0.272 local terms energy: -153.073327 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -486.842234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.842234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076368 (E_RNA) where: Base-Base interactions energy: -349.218 where: short stacking energy: -128.548 Base-Backbone interact. energy: -1.666 local terms energy: -137.192343 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -475.315890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.481054 (E_RNA) where: Base-Base interactions energy: -326.455 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.468 local terms energy: -148.558827 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -401.885470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.287259 (E_RNA) where: Base-Base interactions energy: -286.951 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.780 local terms energy: -118.556098 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -25.053 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -406.790106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.790106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.658547 (E_RNA) where: Base-Base interactions energy: -293.266 where: short stacking energy: -111.517 Base-Backbone interact. energy: 0.664 local terms energy: -115.056826 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -598.173073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218386 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -162.329 Base-Backbone interact. energy: -2.546 local terms energy: -163.492512 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -45.676 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -590.900179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464930 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -155.599 Base-Backbone interact. energy: -1.943 local terms energy: -171.899228 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -569.737537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152775 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -143.803 Base-Backbone interact. energy: -1.141 local terms energy: -161.626171 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.936881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110510 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.480 local terms energy: -148.160599 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -561.418200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334464 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.591 local terms energy: -152.911078 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -530.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395001 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -139.316 Base-Backbone interact. energy: -1.638 local terms energy: -142.710130 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -38.912 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -481.825819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.825819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883872 (E_RNA) where: Base-Base interactions energy: -332.509 where: short stacking energy: -136.366 Base-Backbone interact. energy: -1.146 local terms energy: -148.228961 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -494.160727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.160727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283365 (E_RNA) where: Base-Base interactions energy: -354.677 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.799 local terms energy: -138.807536 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -417.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.309392 (E_RNA) where: Base-Base interactions energy: -305.245 where: short stacking energy: -114.299 Base-Backbone interact. energy: 2.249 local terms energy: -116.313500 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.500 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -398.625225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.428286 (E_RNA) where: Base-Base interactions energy: -286.983 where: short stacking energy: -102.403 Base-Backbone interact. energy: 2.372 local terms energy: -115.817691 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -594.438296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554226 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -155.251 Base-Backbone interact. energy: 2.651 local terms energy: -165.783699 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.194650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065744 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -151.519 Base-Backbone interact. energy: -2.167 local terms energy: -165.246977 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.213 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -575.461615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616712 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -160.136 Base-Backbone interact. energy: -2.314 local terms energy: -160.474052 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -572.228761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861356 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -149.444 Base-Backbone interact. energy: -1.483 local terms energy: -162.657636 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -569.358502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527152 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -156.927 Base-Backbone interact. energy: -1.016 local terms energy: -147.750856 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -548.782911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746018 (E_RNA) where: Base-Base interactions energy: -404.450 where: short stacking energy: -160.929 Base-Backbone interact. energy: -1.184 local terms energy: -144.112026 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -43.826 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -470.470612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.470612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995778 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -129.060 Base-Backbone interact. energy: 0.375 local terms energy: -142.551492 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.405 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -499.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.041844 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.660 local terms energy: -143.762316 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -402.809192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.809192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.988367 (E_RNA) where: Base-Base interactions energy: -290.028 where: short stacking energy: -116.432 Base-Backbone interact. energy: 0.847 local terms energy: -117.807007 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 4.179 (S_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: 153 Temperature: 1.350000 Total energy: -406.949180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.949180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.187524 (E_RNA) where: Base-Base interactions energy: -296.307 where: short stacking energy: -102.773 Base-Backbone interact. energy: -0.290 local terms energy: -110.590990 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -602.987594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794541 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -159.012 Base-Backbone interact. energy: 0.641 local terms energy: -166.084740 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -584.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823217 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -151.423 Base-Backbone interact. energy: -1.385 local terms energy: -168.889583 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -584.150922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387601 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -157.164 Base-Backbone interact. energy: -1.365 local terms energy: -158.157207 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -559.816053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954955 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.671 local terms energy: -148.845835 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -537.526902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936100 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -150.194 Base-Backbone interact. energy: -1.909 local terms energy: -147.518612 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -531.866753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.071616 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -150.694 Base-Backbone interact. energy: 4.040 local terms energy: -157.972456 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 3.205 (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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -490.590842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.590842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044633 (E_RNA) where: Base-Base interactions energy: -368.268 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.468 local terms energy: -122.308735 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -462.523241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.906025 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.094 local terms energy: -144.851723 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -385.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.907129 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -107.970 Base-Backbone interact. energy: 1.643 local terms energy: -113.062227 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -20.992 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -407.981999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.726092 (E_RNA) where: Base-Base interactions energy: -291.864 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.048 local terms energy: -117.813981 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -25.793 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358480 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.780 local terms energy: -170.584967 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -590.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659585 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -154.712 Base-Backbone interact. energy: -1.377 local terms energy: -160.003280 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -44.043 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -578.402603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993229 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -149.749 Base-Backbone interact. energy: -1.526 local terms energy: -152.786882 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -552.775159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244459 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.111 local terms energy: -152.287316 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -542.021815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285796 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.620 local terms energy: -152.238639 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -517.272907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970130 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -147.223 Base-Backbone interact. energy: 0.886 local terms energy: -143.093770 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -512.305135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.305135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.726672 (E_RNA) where: Base-Base interactions energy: -374.352 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.746 local terms energy: -137.628410 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -477.953534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.953534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.152093 (E_RNA) where: Base-Base interactions energy: -340.501 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.550 local terms energy: -138.200599 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -378.910392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.910392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.308239 (E_RNA) where: Base-Base interactions energy: -268.694 where: short stacking energy: -95.674 Base-Backbone interact. energy: -1.296 local terms energy: -112.317660 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -19.491 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -396.459498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.459498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.937808 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -98.446 Base-Backbone interact. energy: 1.085 local terms energy: -120.211336 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -22.611 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.055586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993989 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -164.357 Base-Backbone interact. energy: -2.270 local terms energy: -157.894578 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.026 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -592.750884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361336 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -159.299 Base-Backbone interact. energy: -2.302 local terms energy: -164.375640 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -566.710816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818397 (E_RNA) where: Base-Base interactions energy: -400.920 where: short stacking energy: -153.186 Base-Backbone interact. energy: -1.908 local terms energy: -163.990076 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -540.495652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.881889 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.172 local terms energy: -159.120236 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -536.699964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899324 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -146.941 Base-Backbone interact. energy: -1.147 local terms energy: -144.352501 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -545.175918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.175918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505976 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.392 local terms energy: -135.410510 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -519.449903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751144 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.803 local terms energy: -144.278392 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -36.683 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -460.449584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085257 (E_RNA) where: Base-Base interactions energy: -318.576 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.854 local terms energy: -141.654984 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -435.838429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.838429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002924 (E_RNA) where: Base-Base interactions energy: -307.096 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.634 local terms energy: -131.273082 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -31.862 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -364.707590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.707590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.205685 (E_RNA) where: Base-Base interactions energy: -265.165 where: short stacking energy: -105.617 Base-Backbone interact. energy: 0.040 local terms energy: -101.080742 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -20.615 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -594.593715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.004559 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -158.838 Base-Backbone interact. energy: -1.119 local terms energy: -159.732229 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.738690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281911 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -156.524 Base-Backbone interact. energy: -1.140 local terms energy: -161.415230 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -577.197181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582233 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -159.209 Base-Backbone interact. energy: 0.027 local terms energy: -150.900987 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -564.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641912 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -153.075 Base-Backbone interact. energy: -2.666 local terms energy: -163.330817 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -537.772593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.772593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.331059 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -143.017 Base-Backbone interact. energy: -1.083 local terms energy: -147.075433 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -528.279169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937101 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -138.843 Base-Backbone interact. energy: -1.912 local terms energy: -150.648846 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -498.960913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302649 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -137.224 Base-Backbone interact. energy: 4.375 local terms energy: -135.082521 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -457.839942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.839942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.091726 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.269 local terms energy: -130.193935 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -431.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.117842 (E_RNA) where: Base-Base interactions energy: -315.463 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.733 local terms energy: -115.921907 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -385.273424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.273424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.513192 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.958 local terms energy: -112.456556 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -18.835 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.180400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826545 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.279 local terms energy: -162.189725 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -588.950705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196489 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.391 local terms energy: -158.606863 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -573.031276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266832 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -160.888 Base-Backbone interact. energy: 0.169 local terms energy: -149.767022 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -555.397121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880190 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -150.481 Base-Backbone interact. energy: -2.014 local terms energy: -154.514551 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -547.595144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.595144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116505 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -141.059 Base-Backbone interact. energy: -1.014 local terms energy: -148.586376 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -518.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.095143 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -129.447 Base-Backbone interact. energy: -1.338 local terms energy: -137.168959 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -470.106855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.502929 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -140.374 Base-Backbone interact. energy: 1.508 local terms energy: -145.452845 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -507.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.218777 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.731 local terms energy: -140.992533 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -443.401483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.401483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.594280 (E_RNA) where: Base-Base interactions energy: -306.057 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.538 local terms energy: -136.999077 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.193 (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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -389.730646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.730646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.524829 (E_RNA) where: Base-Base interactions energy: -267.917 where: short stacking energy: -96.038 Base-Backbone interact. energy: 0.181 local terms energy: -125.788476 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -24.795 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -601.051728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460120 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.674 local terms energy: -154.650663 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -590.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.116687 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -160.203 Base-Backbone interact. energy: 1.500 local terms energy: -162.343768 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -574.961659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766332 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -163.773 Base-Backbone interact. energy: -1.209 local terms energy: -148.051536 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.688 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -548.152245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487139 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -150.236 Base-Backbone interact. energy: 0.199 local terms energy: -134.352533 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -543.206371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.432123 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.143 local terms energy: -146.672011 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -531.459708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258706 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -146.290 Base-Backbone interact. energy: -2.040 local terms energy: -148.917745 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.259 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -467.107149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.107149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700204 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -137.676 Base-Backbone interact. energy: -1.080 local terms energy: -135.816529 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -485.532348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055694 (E_RNA) where: Base-Base interactions energy: -350.377 where: short stacking energy: -134.612 Base-Backbone interact. energy: 0.223 local terms energy: -135.901502 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -447.474996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.179962 (E_RNA) where: Base-Base interactions energy: -313.263 where: short stacking energy: -120.756 Base-Backbone interact. energy: 1.825 local terms energy: -136.741600 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -391.302309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.302309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903812 (E_RNA) where: Base-Base interactions energy: -279.700 where: short stacking energy: -93.222 Base-Backbone interact. energy: 0.508 local terms energy: -112.711720 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -591.575264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522281 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.070 local terms energy: -162.293074 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -592.617885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885266 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -162.571 Base-Backbone interact. energy: -1.380 local terms energy: -163.796564 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -46.782 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -563.114345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297149 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.865 local terms energy: -153.819171 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -547.979168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495720 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -142.771 Base-Backbone interact. energy: -1.840 local terms energy: -149.861260 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -538.976492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974842 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -150.181 Base-Backbone interact. energy: -1.732 local terms energy: -143.325504 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -519.354904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224826 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -135.017 Base-Backbone interact. energy: 2.007 local terms energy: -151.617693 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -513.818632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.818632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.601747 (E_RNA) where: Base-Base interactions energy: -362.029 where: short stacking energy: -139.671 Base-Backbone interact. energy: -1.273 local terms energy: -151.300067 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -476.633379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.950811 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.531 local terms energy: -131.295109 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -451.820853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.820853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.274676 (E_RNA) where: Base-Base interactions energy: -319.470 where: short stacking energy: -124.898 Base-Backbone interact. energy: -1.691 local terms energy: -132.113289 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -29.749 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -404.070588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.713559 (E_RNA) where: Base-Base interactions energy: -275.402 where: short stacking energy: -106.637 Base-Backbone interact. energy: 2.658 local terms energy: -131.969558 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -598.607168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750284 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -153.623 Base-Backbone interact. energy: -1.452 local terms energy: -167.693769 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.214363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557909 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -169.812 Base-Backbone interact. energy: 2.013 local terms energy: -163.242836 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -567.386574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996786 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -160.418 Base-Backbone interact. energy: 1.487 local terms energy: -155.829030 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.383 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -548.512668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319317 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -146.638 Base-Backbone interact. energy: -1.108 local terms energy: -144.156860 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -561.560611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930683 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -143.993 Base-Backbone interact. energy: -1.108 local terms energy: -164.616950 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -537.859570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.755829 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -141.921 Base-Backbone interact. energy: 1.716 local terms energy: -153.885699 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -530.276025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914489 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.971 local terms energy: -139.559462 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -43.610 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -466.857990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.534973 (E_RNA) where: Base-Base interactions energy: -326.540 where: short stacking energy: -129.546 Base-Backbone interact. energy: 3.216 local terms energy: -144.210887 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -413.853408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.853408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.571909 (E_RNA) where: Base-Base interactions energy: -294.791 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.636 local terms energy: -124.144551 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -396.995228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.995228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.583849 (E_RNA) where: Base-Base interactions energy: -278.298 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.088 local terms energy: -120.373335 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -23.840 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434842 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -159.970 Base-Backbone interact. energy: -1.187 local terms energy: -167.129289 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -587.820421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001973 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.700 local terms energy: -153.558210 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.302 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -574.320534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548856 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.211 local terms energy: -156.606602 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.934 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -547.548999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839011 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -155.571 Base-Backbone interact. energy: -1.305 local terms energy: -142.850309 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -546.616370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316432 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.650 local terms energy: -152.437562 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -45.117 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -544.479215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.479215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299477 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.687 local terms energy: -147.331434 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -525.918299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.918299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137742 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -138.795 Base-Backbone interact. energy: -1.590 local terms energy: -126.057184 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -458.056044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.056044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.716278 (E_RNA) where: Base-Base interactions energy: -309.260 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.598 local terms energy: -148.858137 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -399.910975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.910975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.239757 (E_RNA) where: Base-Base interactions energy: -279.317 where: short stacking energy: -94.728 Base-Backbone interact. energy: -1.714 local terms energy: -121.208259 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -26.517 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -451.442294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.442294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.804277 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.263 local terms energy: -123.092530 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.790587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239650 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -163.418 Base-Backbone interact. energy: -1.316 local terms energy: -165.034902 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -586.189408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083353 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.900 local terms energy: -148.510355 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -585.675872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875903 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.308 local terms energy: -157.472630 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -42.072 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -555.108931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.108931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627894 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -158.042 Base-Backbone interact. energy: -1.818 local terms energy: -142.136427 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.018206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185991 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.575 local terms energy: -157.452076 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.829609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784694 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -139.493 Base-Backbone interact. energy: 2.340 local terms energy: -146.206519 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -528.207672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.207672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581208 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -142.003 Base-Backbone interact. energy: -1.473 local terms energy: -141.179275 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -468.322506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.322506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.572878 (E_RNA) where: Base-Base interactions energy: -330.900 where: short stacking energy: -130.758 Base-Backbone interact. energy: -1.096 local terms energy: -136.576869 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -421.335400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.664152 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -125.175 Base-Backbone interact. energy: 5.254 local terms energy: -120.530575 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 5.329 (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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -424.238320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.238320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.375186 (E_RNA) where: Base-Base interactions energy: -301.104 where: short stacking energy: -130.987 Base-Backbone interact. energy: -1.428 local terms energy: -123.843550 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -35.751 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -603.388954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357346 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -154.017 Base-Backbone interact. energy: -1.711 local terms energy: -165.694005 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -43.136 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -586.013891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646019 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -159.131 Base-Backbone interact. energy: -2.356 local terms energy: -158.141251 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -574.741305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959871 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -142.752 Base-Backbone interact. energy: -1.903 local terms energy: -167.199096 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -42.245 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -557.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326483 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -154.140 Base-Backbone interact. energy: 0.677 local terms energy: -149.559336 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -534.743520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.743520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899034 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -155.496 Base-Backbone interact. energy: -1.455 local terms energy: -149.696195 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -518.171290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273523 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -147.056 Base-Backbone interact. energy: -1.860 local terms energy: -135.266456 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -525.771880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726834 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -140.495 Base-Backbone interact. energy: -1.119 local terms energy: -146.144113 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -463.548087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.548087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.831861 (E_RNA) where: Base-Base interactions energy: -318.687 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.921 local terms energy: -144.224366 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -451.300158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.300158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.257483 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -119.747 Base-Backbone interact. energy: -1.317 local terms energy: -107.923582 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -399.242177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.242177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.758488 (E_RNA) where: Base-Base interactions energy: -287.354 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.305 local terms energy: -113.099928 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -18.291 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: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -593.204179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984115 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.809 local terms energy: -173.872953 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -585.673009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250471 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.129 local terms energy: -160.582207 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.809 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -584.709452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616765 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -160.237 Base-Backbone interact. energy: 0.235 local terms energy: -165.210161 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -47.630 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -551.984011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618125 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -144.790 Base-Backbone interact. energy: -1.033 local terms energy: -153.765855 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -45.825 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: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -548.274792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568801 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.365 local terms energy: -145.739043 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -521.294516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817894 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -144.991 Base-Backbone interact. energy: -1.286 local terms energy: -140.729063 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -518.500889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096827 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -133.198 Base-Backbone interact. energy: -0.734 local terms energy: -142.894037 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -440.367239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.426900 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.449 local terms energy: -129.177626 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -35.505 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -418.266650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.266650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.288980 (E_RNA) where: Base-Base interactions energy: -325.188 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.501 local terms energy: -97.600563 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -410.928871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.928871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.219204 (E_RNA) where: Base-Base interactions energy: -294.807 where: short stacking energy: -107.188 Base-Backbone interact. energy: -0.320 local terms energy: -123.092490 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 7.290 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.136883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580096 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -164.183 Base-Backbone interact. energy: -1.573 local terms energy: -160.597790 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -589.562418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498412 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -159.148 Base-Backbone interact. energy: 0.016 local terms energy: -152.800905 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -572.710959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257615 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -155.828 Base-Backbone interact. energy: -1.655 local terms energy: -157.851902 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -544.689967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924636 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.579 local terms energy: -162.147702 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -567.734370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366232 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -148.276 Base-Backbone interact. energy: 2.864 local terms energy: -162.929796 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -541.636578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359228 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -140.403 Base-Backbone interact. energy: -1.029 local terms energy: -152.112474 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -458.203061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.619177 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.060 local terms energy: -131.205946 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -510.001575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.001575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370239 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.119 local terms energy: -140.937283 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -436.854061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.854061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.999016 (E_RNA) where: Base-Base interactions energy: -313.294 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.360 local terms energy: -125.345448 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -21.985 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -410.111056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.111056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.906351 (E_RNA) where: Base-Base interactions energy: -287.207 where: short stacking energy: -105.360 Base-Backbone interact. energy: -0.929 local terms energy: -124.770465 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -21.866 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -591.015755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292114 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -152.480 Base-Backbone interact. energy: -1.236 local terms energy: -164.191330 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -43.064 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -580.185422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408578 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.710 local terms energy: -155.396651 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.086 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -568.264418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155413 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -152.644 Base-Backbone interact. energy: -2.711 local terms energy: -154.021339 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -554.852671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196730 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -157.846 Base-Backbone interact. energy: -1.212 local terms energy: -153.043414 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -529.980520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.884976 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -143.891 Base-Backbone interact. energy: -1.028 local terms energy: -154.354148 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -527.305527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.305527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.351905 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -144.717 Base-Backbone interact. energy: 0.255 local terms energy: -138.675263 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -453.014362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.464201 (E_RNA) where: Base-Base interactions energy: -318.636 where: short stacking energy: -130.971 Base-Backbone interact. energy: -1.154 local terms energy: -133.674402 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -514.665420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.665420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.822509 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -135.802 Base-Backbone interact. energy: -1.048 local terms energy: -154.873442 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -42.243 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -451.110852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.987367 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -118.990 Base-Backbone interact. energy: -1.268 local terms energy: -119.863648 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -381.216859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.216859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.080319 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -99.214 Base-Backbone interact. energy: 1.121 local terms energy: -123.120851 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -600.821442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032021 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.809 local terms energy: -158.873198 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.690003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209712 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -161.403 Base-Backbone interact. energy: 1.037 local terms energy: -160.006360 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -577.198117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293353 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.656 local terms energy: -149.572458 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -560.970810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954426 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -160.741 Base-Backbone interact. energy: -1.503 local terms energy: -148.761386 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -552.370138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068106 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.974 local terms energy: -147.102148 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -522.786426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371217 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -141.751 Base-Backbone interact. energy: -0.622 local terms energy: -149.356585 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -504.899554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.899554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661532 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.211 local terms energy: -138.187094 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -473.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.674393 (E_RNA) where: Base-Base interactions energy: -342.525 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.241 local terms energy: -130.908786 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -419.293574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.293574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.289516 (E_RNA) where: Base-Base interactions energy: -304.164 where: short stacking energy: -115.208 Base-Backbone interact. energy: 0.469 local terms energy: -117.594943 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -25.505 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -435.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.336521 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -122.183 Base-Backbone interact. energy: 1.923 local terms energy: -108.960200 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -25.316 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.569123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063958 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -163.987 Base-Backbone interact. energy: 0.230 local terms energy: -160.163741 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 1.495 (S_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: -593.553351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657237 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -159.088 Base-Backbone interact. energy: -1.131 local terms energy: -171.679920 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -557.139351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541718 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.592 local terms energy: -154.434975 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -539.318888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448002 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -150.460 Base-Backbone interact. energy: -1.225 local terms energy: -155.974375 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -549.018216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557012 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -153.148 Base-Backbone interact. energy: -1.348 local terms energy: -143.586771 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -536.402013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439863 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.024 local terms energy: -143.872396 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.229 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -521.990869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.990869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.361133 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -158.050 Base-Backbone interact. energy: 1.800 local terms energy: -151.777152 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -448.252724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.252724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.623903 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -123.007 Base-Backbone interact. energy: 0.382 local terms energy: -130.539465 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -418.173686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.852976 (E_RNA) where: Base-Base interactions energy: -297.017 where: short stacking energy: -117.536 Base-Backbone interact. energy: -1.548 local terms energy: -122.287529 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -22.735 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -439.772058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.772058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.213477 (E_RNA) where: Base-Base interactions energy: -323.681 where: short stacking energy: -123.575 Base-Backbone interact. energy: 8.320 local terms energy: -126.851772 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -27.231 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -596.213407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777604 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -166.317 Base-Backbone interact. energy: -1.683 local terms energy: -167.854938 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -597.481757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766369 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.955 local terms energy: -158.395818 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -567.435007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920914 (E_RNA) where: Base-Base interactions energy: -415.256 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.115 local terms energy: -152.549484 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -543.656616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478493 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -143.992 Base-Backbone interact. energy: 1.390 local terms energy: -162.975000 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -543.739074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.739074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660806 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -154.244 Base-Backbone interact. energy: -1.087 local terms energy: -140.269032 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -540.401624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.401624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.308706 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -144.166 Base-Backbone interact. energy: -1.042 local terms energy: -160.657131 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -44.665 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -509.369417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835805 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.874 local terms energy: -142.775255 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -453.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.212386 (E_RNA) where: Base-Base interactions energy: -320.045 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.448 local terms energy: -133.719184 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -456.390184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.749399 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.693 local terms energy: -123.801186 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -405.454093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.454093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.835714 (E_RNA) where: Base-Base interactions energy: -283.471 where: short stacking energy: -104.095 Base-Backbone interact. energy: -1.171 local terms energy: -126.193555 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -592.994699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386875 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.718 local terms energy: -164.415484 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -47.379 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -589.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295514 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -159.092 Base-Backbone interact. energy: 0.899 local terms energy: -162.570399 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -562.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203852 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -152.423 Base-Backbone interact. energy: -1.081 local terms energy: -155.333710 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -553.826957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150452 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -154.686 Base-Backbone interact. energy: -1.612 local terms energy: -154.971562 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -541.887160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.887160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597269 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.927 local terms energy: -130.987979 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -509.081131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.081131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460749 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -140.673 Base-Backbone interact. energy: -1.538 local terms energy: -140.604528 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -497.022793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.362739 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -132.496 Base-Backbone interact. energy: -1.659 local terms energy: -132.877978 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -455.535290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.854465 (E_RNA) where: Base-Base interactions energy: -322.616 where: short stacking energy: -125.830 Base-Backbone interact. energy: -0.401 local terms energy: -132.837105 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -445.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999277 (E_RNA) where: Base-Base interactions energy: -339.719 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.977 local terms energy: -105.303269 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -418.276685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.276685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.560231 (E_RNA) where: Base-Base interactions energy: -301.324 where: short stacking energy: -122.281 Base-Backbone interact. energy: 2.514 local terms energy: -124.750386 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 5.284 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -604.636742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636237 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -166.697 Base-Backbone interact. energy: 1.154 local terms energy: -163.912233 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -583.355709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532805 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -164.799 Base-Backbone interact. energy: 0.797 local terms energy: -163.328741 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -45.149 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -566.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896335 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -149.601 Base-Backbone interact. energy: 0.915 local terms energy: -166.908725 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -44.529 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -558.433503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468161 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -146.381 Base-Backbone interact. energy: -1.189 local terms energy: -161.678625 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -506.654961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.654961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.242318 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.714 local terms energy: -135.213958 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -517.302015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469003 (E_RNA) where: Base-Base interactions energy: -367.748 where: short stacking energy: -129.808 Base-Backbone interact. energy: -2.793 local terms energy: -146.928423 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -468.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.242539 (E_RNA) where: Base-Base interactions energy: -329.474 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.265 local terms energy: -139.503578 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -36.677 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -486.940492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.940492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260415 (E_RNA) where: Base-Base interactions energy: -354.893 where: short stacking energy: -126.102 Base-Backbone interact. energy: -1.650 local terms energy: -130.717571 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -394.854113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.854113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.402866 (E_RNA) where: Base-Base interactions energy: -278.979 where: short stacking energy: -116.023 Base-Backbone interact. energy: 2.186 local terms energy: -120.609608 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -24.392 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -427.863594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.863594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.275186 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -110.816 Base-Backbone interact. energy: 6.403 local terms energy: -128.466057 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -27.604 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.382461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248941 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -157.542 Base-Backbone interact. energy: -1.076 local terms energy: -169.336767 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -45.253 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -588.871097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635433 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -160.841 Base-Backbone interact. energy: 0.823 local terms energy: -164.896223 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -47.671 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -555.340322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936350 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -148.882 Base-Backbone interact. energy: -1.163 local terms energy: -154.725769 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -531.861480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447878 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -153.942 Base-Backbone interact. energy: -1.530 local terms energy: -149.881468 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -548.760160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.760160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920955 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.957 local terms energy: -150.922576 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -46.260 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -541.558156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423164 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -141.757 Base-Backbone interact. energy: 1.101 local terms energy: -155.557271 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -461.647770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.647770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.103814 (E_RNA) where: Base-Base interactions energy: -316.882 where: short stacking energy: -124.158 Base-Backbone interact. energy: 0.095 local terms energy: -145.316894 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -498.531236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686588 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.817 local terms energy: -149.798953 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -380.036739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.036739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.068843 (E_RNA) where: Base-Base interactions energy: -265.432 where: short stacking energy: -107.006 Base-Backbone interact. energy: 0.085 local terms energy: -116.721230 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -20.073 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: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -421.268360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.268360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.645037 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -123.361 Base-Backbone interact. energy: 1.105 local terms energy: -115.375762 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -597.374195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777097 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.721 local terms energy: -160.560669 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -579.926084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396952 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -150.673 Base-Backbone interact. energy: -1.977 local terms energy: -154.046609 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -569.397741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405259 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -149.815 Base-Backbone interact. energy: -1.176 local terms energy: -155.060824 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -533.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842718 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -142.153 Base-Backbone interact. energy: -1.256 local terms energy: -146.598967 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -561.005372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441756 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.250 local terms energy: -149.547609 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -532.730240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.730240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007416 (E_RNA) where: Base-Base interactions energy: -381.706 where: short stacking energy: -136.064 Base-Backbone interact. energy: -1.095 local terms energy: -150.205902 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -517.603871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.603871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.447731 (E_RNA) where: Base-Base interactions energy: -389.195 where: short stacking energy: -148.985 Base-Backbone interact. energy: -1.560 local terms energy: -128.693129 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -467.362297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.362297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.920530 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.323 local terms energy: -137.119852 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -426.586370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.586370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.381346 (E_RNA) where: Base-Base interactions energy: -318.956 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.355 local terms energy: -111.070113 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -28.036 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -386.042353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.042353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421018 (E_RNA) where: Base-Base interactions energy: -274.634 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.171 local terms energy: -113.615660 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -24.818 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.605440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.605440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230662 (E_RNA) where: Base-Base interactions energy: -446.308 where: short stacking energy: -162.866 Base-Backbone interact. energy: -1.080 local terms energy: -160.843587 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -578.312575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226992 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -151.479 Base-Backbone interact. energy: -1.953 local terms energy: -167.191074 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.560 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -566.300211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316531 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -155.184 Base-Backbone interact. energy: -1.381 local terms energy: -154.433725 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.472 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -566.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940673 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -156.107 Base-Backbone interact. energy: 1.494 local terms energy: -159.575292 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -538.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262837 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -146.284 Base-Backbone interact. energy: -1.357 local terms energy: -149.039677 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -540.228889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416103 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -147.949 Base-Backbone interact. energy: -1.636 local terms energy: -144.340768 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -501.157144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.958125 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.740 local terms energy: -140.300505 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -41.056 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -464.148773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.148773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.376171 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.169 local terms energy: -136.603438 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -430.851881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.851881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.858022 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -131.670 Base-Backbone interact. energy: 0.333 local terms energy: -106.060452 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.348 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -412.920913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.920913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.404955 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.763 local terms energy: -104.799880 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.911853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881484 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -161.694 Base-Backbone interact. energy: -1.094 local terms energy: -161.566399 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -588.796304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861584 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.789 local terms energy: -162.037759 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.065 (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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -572.844007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979449 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -154.412 Base-Backbone interact. energy: -1.426 local terms energy: -146.667755 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -570.131747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051365 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -150.783 Base-Backbone interact. energy: -1.817 local terms energy: -163.794526 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -47.384 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -539.817571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539338 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -147.745 Base-Backbone interact. energy: 0.146 local terms energy: -156.573955 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -45.172 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -525.327834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845716 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -145.083 Base-Backbone interact. energy: -1.336 local terms energy: -151.515310 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -44.625 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -526.099100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060368 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -155.167 Base-Backbone interact. energy: -1.370 local terms energy: -119.118865 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -466.765922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.765922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096987 (E_RNA) where: Base-Base interactions energy: -327.539 where: short stacking energy: -137.202 Base-Backbone interact. energy: 0.314 local terms energy: -139.871780 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -422.394039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.394039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.307645 (E_RNA) where: Base-Base interactions energy: -298.589 where: short stacking energy: -114.094 Base-Backbone interact. energy: 1.174 local terms energy: -125.893040 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.715 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -424.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.727090 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -111.300 Base-Backbone interact. energy: 1.517 local terms energy: -121.747192 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -600.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899437 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.009 local terms energy: -164.993913 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.896 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -580.812191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.812191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627280 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -154.145 Base-Backbone interact. energy: -1.614 local terms energy: -160.627637 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -580.017844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342866 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -150.309 Base-Backbone interact. energy: -1.270 local terms energy: -159.435890 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -562.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482800 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.058 local terms energy: -156.456102 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -559.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663330 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.698 local terms energy: -141.204901 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -532.570648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.829321 (E_RNA) where: Base-Base interactions energy: -394.156 where: short stacking energy: -148.528 Base-Backbone interact. energy: -1.670 local terms energy: -137.002834 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -521.667965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506308 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -136.447 Base-Backbone interact. energy: -1.684 local terms energy: -150.987272 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.903 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -431.894700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.894700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.529006 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.572 local terms energy: -129.595951 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -30.338 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -429.980833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.193662 (E_RNA) where: Base-Base interactions energy: -292.088 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.549 local terms energy: -137.556131 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -419.996350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.125948 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -117.485 Base-Backbone interact. energy: -1.369 local terms energy: -113.525352 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.413 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.933387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111222 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.867 local terms energy: -165.409503 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -569.093165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635969 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -146.424 Base-Backbone interact. energy: -1.729 local terms energy: -160.672896 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -573.899811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348718 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.756 local terms energy: -156.723914 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -581.707869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690941 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.221 local terms energy: -157.552509 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.241 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -545.707471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156458 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.060 local terms energy: -153.138380 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -521.557042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.130926 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.966 local terms energy: -151.960900 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -528.117127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717161 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -135.100 Base-Backbone interact. energy: -1.055 local terms energy: -146.969347 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -449.877115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.877115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.188054 (E_RNA) where: Base-Base interactions energy: -307.880 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.683 local terms energy: -145.624704 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -431.102458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.102458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.201255 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -112.595 Base-Backbone interact. energy: 4.335 local terms energy: -104.319691 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -433.641781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.641781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.982119 (E_RNA) where: Base-Base interactions energy: -310.599 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.325 local terms energy: -123.058186 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.194275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.054034 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.846 local terms energy: -160.807350 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.980 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -589.774334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052182 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -157.265 Base-Backbone interact. energy: -1.061 local terms energy: -171.273547 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -555.594565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326499 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -141.687 Base-Backbone interact. energy: 0.206 local terms energy: -142.429484 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -565.132789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694827 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -156.907 Base-Backbone interact. energy: -1.048 local terms energy: -161.625117 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -551.172964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871269 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -146.834 Base-Backbone interact. energy: -1.235 local terms energy: -147.668631 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -532.148314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466274 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -146.641 Base-Backbone interact. energy: -1.699 local terms energy: -134.456172 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.203568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473052 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -142.507 Base-Backbone interact. energy: -2.375 local terms energy: -150.125660 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -445.443283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.443283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.529613 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -122.952 Base-Backbone interact. energy: 0.391 local terms energy: -127.410396 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -427.719842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.719842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.040324 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.877 local terms energy: -127.438150 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -30.791 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -438.239357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.323679 (E_RNA) where: Base-Base interactions energy: -304.862 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.660 local terms energy: -132.801210 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.084 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -598.065990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671024 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -156.669 Base-Backbone interact. energy: 1.477 local terms energy: -163.190717 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -573.735117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918706 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.704 local terms energy: -165.900422 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -570.510980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035683 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.774 local terms energy: -158.743306 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -45.905 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -540.001234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301234 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.882 local terms energy: -154.227663 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -546.358221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477545 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -152.049 Base-Backbone interact. energy: -1.584 local terms energy: -146.254688 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -538.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.192708 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -147.144 Base-Backbone interact. energy: 3.784 local terms energy: -148.680014 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -514.743907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423641 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -145.285 Base-Backbone interact. energy: -1.844 local terms energy: -139.218276 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.330 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -471.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.862512 (E_RNA) where: Base-Base interactions energy: -336.188 where: short stacking energy: -126.697 Base-Backbone interact. energy: -2.112 local terms energy: -133.562899 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -421.327656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.327656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.137731 (E_RNA) where: Base-Base interactions energy: -297.791 where: short stacking energy: -114.322 Base-Backbone interact. energy: 0.898 local terms energy: -125.245234 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -420.947998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.947998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.869653 (E_RNA) where: Base-Base interactions energy: -297.892 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.598 local terms energy: -127.380072 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 4.922 (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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -595.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721850 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -164.237 Base-Backbone interact. energy: 0.047 local terms energy: -157.011279 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.442 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: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -563.836360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013208 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.653 local terms energy: -157.034527 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -46.986 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -580.234802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.234802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042313 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -160.025 Base-Backbone interact. energy: 1.463 local terms energy: -159.458593 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -543.112941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.343901 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -150.679 Base-Backbone interact. energy: -1.414 local terms energy: -160.970456 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -44.304 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -540.247136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383216 (E_RNA) where: Base-Base interactions energy: -378.475 where: short stacking energy: -136.289 Base-Backbone interact. energy: -2.197 local terms energy: -159.711078 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -538.747698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935245 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -141.436 Base-Backbone interact. energy: -0.231 local terms energy: -141.920159 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -484.914965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037470 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -130.990 Base-Backbone interact. energy: -1.652 local terms energy: -130.332827 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -450.988093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.621218 (E_RNA) where: Base-Base interactions energy: -334.515 where: short stacking energy: -124.841 Base-Backbone interact. energy: 3.516 local terms energy: -120.622756 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -416.058658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.058658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.629762 (E_RNA) where: Base-Base interactions energy: -289.273 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.088 local terms energy: -128.269096 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -28.366 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -427.687415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.687415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.574342 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.166 local terms energy: -107.435987 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.525627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459319 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -164.457 Base-Backbone interact. energy: -1.212 local terms energy: -159.086768 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -572.369841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782763 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.967 local terms energy: -166.135422 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -567.671741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083383 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.006 local terms energy: -160.988950 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -562.808994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.214001 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -137.788 Base-Backbone interact. energy: -1.335 local terms energy: -159.958306 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -525.033563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374257 (E_RNA) where: Base-Base interactions energy: -374.239 where: short stacking energy: -147.011 Base-Backbone interact. energy: 0.193 local terms energy: -151.328183 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -529.967078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169577 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.669 local terms energy: -143.818395 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -479.222927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400931 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.646 local terms energy: -134.353039 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -423.003329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.003329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418870 (E_RNA) where: Base-Base interactions energy: -307.696 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.105 local terms energy: -117.618265 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 2.416 (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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -446.216909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.216909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.801173 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -117.331 Base-Backbone interact. energy: 1.535 local terms energy: -138.222712 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -402.331959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.331959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.477579 (E_RNA) where: Base-Base interactions energy: -281.792 where: short stacking energy: -112.417 Base-Backbone interact. energy: -0.474 local terms energy: -123.211482 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 3.146 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -597.130792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543025 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -158.129 Base-Backbone interact. energy: -1.215 local terms energy: -171.908083 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -580.465524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306810 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -152.297 Base-Backbone interact. energy: -1.710 local terms energy: -154.684327 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.362 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -550.809466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.809466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845988 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -144.601 Base-Backbone interact. energy: -1.635 local terms energy: -147.849968 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -40.780 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -563.100543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.100543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544129 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -147.305 Base-Backbone interact. energy: -1.517 local terms energy: -154.490266 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -540.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775439 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -143.873 Base-Backbone interact. energy: -1.371 local terms energy: -152.985861 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -518.037869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.037869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173989 (E_RNA) where: Base-Base interactions energy: -368.769 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.976 local terms energy: -149.428818 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.126 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -470.921475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.921475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043606 (E_RNA) where: Base-Base interactions energy: -332.586 where: short stacking energy: -137.908 Base-Backbone interact. energy: 3.230 local terms energy: -141.687968 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -445.499155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.342806 (E_RNA) where: Base-Base interactions energy: -318.267 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.125 local terms energy: -128.950828 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -432.790856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.541072 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -126.565 Base-Backbone interact. energy: -1.071 local terms energy: -121.523271 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -417.687427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.687427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.875032 (E_RNA) where: Base-Base interactions energy: -294.844 where: short stacking energy: -114.881 Base-Backbone interact. energy: 1.351 local terms energy: -124.382010 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.740621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326666 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.187 local terms energy: -159.888411 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -578.687849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801075 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.259 local terms energy: -166.070719 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.113 (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: 184 Temperature: 1.000000 Total energy: -565.059065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550839 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -148.420 Base-Backbone interact. energy: -1.935 local terms energy: -156.158921 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -550.353184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977040 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.700 local terms energy: -139.731167 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -555.886555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577124 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -153.178 Base-Backbone interact. energy: -1.731 local terms energy: -150.918548 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -42.085 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -528.066703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323997 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.989 local terms energy: -161.721778 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -47.431 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -442.945490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.945490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.983358 (E_RNA) where: Base-Base interactions energy: -323.101 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.600 local terms energy: -120.282239 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -468.505339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.505339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.823097 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -129.117 Base-Backbone interact. energy: -1.122 local terms energy: -143.653860 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -422.508113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.508113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.249061 (E_RNA) where: Base-Base interactions energy: -299.862 where: short stacking energy: -118.896 Base-Backbone interact. energy: -1.432 local terms energy: -122.955257 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -28.378 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -434.165175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.165175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.546450 (E_RNA) where: Base-Base interactions energy: -313.820 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.852 local terms energy: -119.873875 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -593.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.731660 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.980 local terms energy: -156.734046 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -584.800499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997981 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.551 local terms energy: -161.459904 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -565.706350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178948 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -159.342 Base-Backbone interact. energy: 2.061 local terms energy: -151.145897 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -565.398174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684499 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -155.043 Base-Backbone interact. energy: 1.240 local terms energy: -155.521318 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -43.880 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -538.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.632555 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.013 local terms energy: -149.859851 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -503.498703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060552 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.372 local terms energy: -140.902308 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -458.279508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.279508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830908 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.298 local terms energy: -123.535795 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -450.743153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.743153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084954 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -136.991 Base-Backbone interact. energy: 0.586 local terms energy: -126.424310 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -420.939420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.939420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.188097 (E_RNA) where: Base-Base interactions energy: -303.879 where: short stacking energy: -112.119 Base-Backbone interact. energy: 0.044 local terms energy: -126.353551 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 9.249 (S_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: 185 Temperature: 1.350000 Total energy: -446.325635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.325635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.438025 (E_RNA) where: Base-Base interactions energy: -302.713 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.260 local terms energy: -144.465477 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -602.889357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833505 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -164.376 Base-Backbone interact. energy: 1.609 local terms energy: -165.951951 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -575.149669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777831 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -156.991 Base-Backbone interact. energy: -1.188 local terms energy: -159.150024 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -577.513355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867777 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.249 local terms energy: -161.078434 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -557.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893151 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -147.361 Base-Backbone interact. energy: -2.367 local terms energy: -152.355212 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.502 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -528.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964899 (E_RNA) where: Base-Base interactions energy: -388.521 where: short stacking energy: -140.087 Base-Backbone interact. energy: 0.593 local terms energy: -142.036021 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -521.399988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.399988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918079 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.542 local terms energy: -139.518241 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.392 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -474.033555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.033555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.831075 (E_RNA) where: Base-Base interactions energy: -348.085 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.666 local terms energy: -127.079403 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -29.866 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -469.266579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857836 (E_RNA) where: Base-Base interactions energy: -338.517 where: short stacking energy: -123.502 Base-Backbone interact. energy: -2.110 local terms energy: -132.231342 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -464.890262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.890262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.306366 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.092 local terms energy: -147.729040 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -375.455810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.455810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451749 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -115.354 Base-Backbone interact. energy: -0.106 local terms energy: -126.306122 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 11.996 (S_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: 187 Temperature: 0.900000 Total energy: -604.456107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681748 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -164.116 Base-Backbone interact. energy: -1.984 local terms energy: -163.267949 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -569.544522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016095 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.892 local terms energy: -150.804664 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -576.912012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650818 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -153.774 Base-Backbone interact. energy: -1.490 local terms energy: -165.535690 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.658 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: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -564.830291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407738 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -153.343 Base-Backbone interact. energy: -1.463 local terms energy: -154.029044 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -528.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793760 (E_RNA) where: Base-Base interactions energy: -380.222 where: short stacking energy: -141.451 Base-Backbone interact. energy: -1.363 local terms energy: -147.209142 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -458.201337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.201337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.811896 (E_RNA) where: Base-Base interactions energy: -343.214 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.153 local terms energy: -115.445033 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -482.418677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.418677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.807571 (E_RNA) where: Base-Base interactions energy: -343.501 where: short stacking energy: -135.142 Base-Backbone interact. energy: 0.522 local terms energy: -139.828045 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -462.195150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.195150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573791 (E_RNA) where: Base-Base interactions energy: -322.912 where: short stacking energy: -128.909 Base-Backbone interact. energy: -1.725 local terms energy: -139.936965 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -33.285 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -451.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.061063 (E_RNA) where: Base-Base interactions energy: -338.066 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.087 local terms energy: -114.908372 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -35.413 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -379.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746936 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -104.987 Base-Backbone interact. energy: 0.054 local terms energy: -109.438594 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -587.948804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018394 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -156.105 Base-Backbone interact. energy: -2.164 local terms energy: -169.049033 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.896 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -589.863479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394215 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -155.278 Base-Backbone interact. energy: 1.342 local terms energy: -169.797486 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -565.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264029 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.882 local terms energy: -156.050194 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -572.268200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410675 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.552 local terms energy: -154.312012 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -525.691106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.691106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598031 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.781 local terms energy: -129.664866 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -477.923101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.885172 (E_RNA) where: Base-Base interactions energy: -345.794 where: short stacking energy: -134.085 Base-Backbone interact. energy: -0.943 local terms energy: -132.147681 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -473.734021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.734021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811374 (E_RNA) where: Base-Base interactions energy: -332.783 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.264 local terms energy: -140.764734 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.077 (S_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: 188 Temperature: 1.250000 Total energy: -458.186145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.186145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.722649 (E_RNA) where: Base-Base interactions energy: -319.364 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.804 local terms energy: -138.554524 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -451.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.804995 (E_RNA) where: Base-Base interactions energy: -304.521 where: short stacking energy: -110.673 Base-Backbone interact. energy: 0.454 local terms energy: -147.737965 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. 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: -389.597955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.597955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.186041 (E_RNA) where: Base-Base interactions energy: -269.754 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.914 local terms energy: -121.517610 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -592.077936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710611 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.354 local terms energy: -166.750299 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -583.288921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965583 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.833 local terms energy: -162.670376 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -570.695861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337924 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -156.706 Base-Backbone interact. energy: 0.123 local terms energy: -154.090762 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -558.184517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454981 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -141.845 Base-Backbone interact. energy: -1.159 local terms energy: -161.362089 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -544.614974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.829563 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -158.293 Base-Backbone interact. energy: -1.095 local terms energy: -153.603251 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -492.194792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.194792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.364387 (E_RNA) where: Base-Base interactions energy: -354.326 where: short stacking energy: -133.449 Base-Backbone interact. energy: -1.552 local terms energy: -136.487107 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -487.576587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.576587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.268314 (E_RNA) where: Base-Base interactions energy: -354.312 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.346 local terms energy: -133.610552 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -458.025874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.865373 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -132.278 Base-Backbone interact. energy: 0.961 local terms energy: -142.622292 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -444.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.116900 (E_RNA) where: Base-Base interactions energy: -327.746 where: short stacking energy: -119.686 Base-Backbone interact. energy: 1.917 local terms energy: -119.288308 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -425.834582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.834582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.923903 (E_RNA) where: Base-Base interactions energy: -316.690 where: short stacking energy: -119.324 Base-Backbone interact. energy: 1.119 local terms energy: -112.352867 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -19.747 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -598.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596931 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.735 local terms energy: -167.722304 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -582.339290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850642 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -157.326 Base-Backbone interact. energy: -1.024 local terms energy: -169.602383 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -564.908409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368851 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -149.615 Base-Backbone interact. energy: -1.527 local terms energy: -152.027387 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -41.321 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -560.707468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.629053 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -157.214 Base-Backbone interact. energy: -2.025 local terms energy: -160.593267 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -510.374924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.374924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911743 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.510 local terms energy: -130.989634 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -529.809104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580928 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -133.137 Base-Backbone interact. energy: -1.005 local terms energy: -146.870365 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -469.443351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.823587 (E_RNA) where: Base-Base interactions energy: -313.944 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.926 local terms energy: -154.953618 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -449.826969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.826969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324264 (E_RNA) where: Base-Base interactions energy: -331.132 where: short stacking energy: -125.480 Base-Backbone interact. energy: 2.359 local terms energy: -121.551515 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -487.098913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.098913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.422590 (E_RNA) where: Base-Base interactions energy: -349.511 where: short stacking energy: -125.245 Base-Backbone interact. energy: -1.397 local terms energy: -136.514436 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -411.962650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.962650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.292176 (E_RNA) where: Base-Base interactions energy: -301.736 where: short stacking energy: -115.332 Base-Backbone interact. energy: 1.104 local terms energy: -115.660969 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.745926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.220264 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.312 local terms energy: -178.629837 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -589.925587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339093 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -149.486 Base-Backbone interact. energy: 1.031 local terms energy: -161.445212 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -580.226623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551897 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -155.533 Base-Backbone interact. energy: -1.814 local terms energy: -170.203799 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -543.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538810 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.572 local terms energy: -151.811054 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -502.010313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.010313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187748 (E_RNA) where: Base-Base interactions energy: -354.989 where: short stacking energy: -133.918 Base-Backbone interact. energy: -2.340 local terms energy: -144.858986 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -543.990376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483558 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -143.982 Base-Backbone interact. energy: -1.344 local terms energy: -149.584092 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -472.283658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.283658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916361 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.414 local terms energy: -141.893513 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -451.883854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.883854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.260955 (E_RNA) where: Base-Base interactions energy: -315.160 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.297 local terms energy: -136.803913 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -474.088730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.088730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.587671 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.979 local terms energy: -121.135383 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -28.573 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -405.435010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.435010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.739207 (E_RNA) where: Base-Base interactions energy: -300.499 where: short stacking energy: -118.360 Base-Backbone interact. energy: 0.585 local terms energy: -108.824452 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 3.304 (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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -607.429481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183201 (E_RNA) where: Base-Base interactions energy: -440.648 where: short stacking energy: -164.865 Base-Backbone interact. energy: -1.007 local terms energy: -166.528407 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -586.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349870 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.976 local terms energy: -171.243025 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -572.564144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399803 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -159.666 Base-Backbone interact. energy: 1.729 local terms energy: -157.447943 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -556.955686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.985194 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.154 local terms energy: -167.046996 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -556.320794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230400 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -154.775 Base-Backbone interact. energy: -1.165 local terms energy: -158.813569 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -43.160 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -509.268856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416827 (E_RNA) where: Base-Base interactions energy: -348.740 where: short stacking energy: -142.186 Base-Backbone interact. energy: -1.369 local terms energy: -162.307815 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 3.148 (S_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: -463.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.790817 (E_RNA) where: Base-Base interactions energy: -310.892 where: short stacking energy: -134.085 Base-Backbone interact. energy: -1.461 local terms energy: -155.437634 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.890 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -466.405090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.405090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.940019 (E_RNA) where: Base-Base interactions energy: -318.936 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.516 local terms energy: -147.488082 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -443.157020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.157020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.585898 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.189 local terms energy: -131.173719 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -28.960 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -455.806103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.806103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.041867 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.659 local terms energy: -125.279929 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -26.566 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.327290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.347680 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -165.427 Base-Backbone interact. energy: -1.685 local terms energy: -169.643684 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -586.584610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014624 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.764 local terms energy: -163.779252 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -584.474550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333607 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.953 local terms energy: -165.482809 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -47.031 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: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -565.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653739 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -154.421 Base-Backbone interact. energy: -3.139 local terms energy: -163.068798 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -548.323784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233389 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.996 local terms energy: -159.629183 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -43.005 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -507.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.277703 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -145.828 Base-Backbone interact. energy: -1.310 local terms energy: -143.710520 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -440.686958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.686958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252328 (E_RNA) where: Base-Base interactions energy: -307.706 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.591 local terms energy: -132.955753 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -495.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296480 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -136.477 Base-Backbone interact. energy: -1.013 local terms energy: -129.933601 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -422.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.134898 (E_RNA) where: Base-Base interactions energy: -303.072 where: short stacking energy: -112.987 Base-Backbone interact. energy: -1.109 local terms energy: -118.954370 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -434.090013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.090013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.717965 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.120 local terms energy: -124.797857 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -581.767791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076288 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -157.709 Base-Backbone interact. energy: -1.213 local terms energy: -161.534215 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -595.162979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.162979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479908 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -157.626 Base-Backbone interact. energy: -1.004 local terms energy: -158.322897 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.757 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -582.519371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934848 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.496 local terms energy: -161.606578 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -41.604 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -567.367127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925226 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.621 local terms energy: -158.844356 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -548.666492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.666492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934533 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -143.586 Base-Backbone interact. energy: -1.027 local terms energy: -160.235618 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -500.726872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.123584 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.123 local terms energy: -138.617393 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -502.756458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.756458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.046160 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -129.189 Base-Backbone interact. energy: -1.245 local terms energy: -132.339461 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.986 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -442.218800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.218800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.343536 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -129.497 Base-Backbone interact. energy: 6.935 local terms energy: -137.675476 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -445.244750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.444817 (E_RNA) where: Base-Base interactions energy: -327.009 where: short stacking energy: -122.644 Base-Backbone interact. energy: 0.308 local terms energy: -118.743946 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -413.362288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.362288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.850170 (E_RNA) where: Base-Base interactions energy: -298.348 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.720 local terms energy: -116.781964 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.187744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155071 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.967 local terms energy: -167.251402 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.171315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283190 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -152.258 Base-Backbone interact. energy: 0.401 local terms energy: -169.490838 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -574.081748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722609 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -142.572 Base-Backbone interact. energy: -1.089 local terms energy: -159.850740 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -564.820950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706560 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -154.234 Base-Backbone interact. energy: -1.282 local terms energy: -140.437246 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -539.126156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.697585 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.647 local terms energy: -154.351810 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -520.407671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360157 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -149.834 Base-Backbone interact. energy: -1.457 local terms energy: -133.470009 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -41.202 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -492.884132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.884132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112131 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -133.082 Base-Backbone interact. energy: -1.712 local terms energy: -132.657845 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -442.658398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.658398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.784375 (E_RNA) where: Base-Base interactions energy: -303.711 where: short stacking energy: -105.759 Base-Backbone interact. energy: -1.448 local terms energy: -137.625085 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -451.746934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.746934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.500240 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -114.880 Base-Backbone interact. energy: 0.381 local terms energy: -133.350479 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -27.480 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -438.551786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.551786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.529265 (E_RNA) where: Base-Base interactions energy: -332.295 where: short stacking energy: -134.362 Base-Backbone interact. energy: 4.530 local terms energy: -111.764118 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -580.846563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763514 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.806 local terms energy: -165.701099 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -42.546 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -583.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.144462 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -148.362 Base-Backbone interact. energy: -2.037 local terms energy: -158.476968 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -41.815 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -579.688335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712992 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -167.511 Base-Backbone interact. energy: -1.620 local terms energy: -154.874764 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.595 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -575.881894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221615 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -158.191 Base-Backbone interact. energy: 1.840 local terms energy: -163.443780 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.681 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -557.110417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013831 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -159.975 Base-Backbone interact. energy: -1.521 local terms energy: -144.263334 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -537.921871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793308 (E_RNA) where: Base-Base interactions energy: -378.812 where: short stacking energy: -147.566 Base-Backbone interact. energy: -1.947 local terms energy: -158.034347 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -46.289 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -478.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.201764 (E_RNA) where: Base-Base interactions energy: -335.108 where: short stacking energy: -130.189 Base-Backbone interact. energy: -1.157 local terms energy: -142.936376 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -33.944 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -464.191611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.191611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.844031 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.565 local terms energy: -130.401732 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -407.420739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.420739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.670199 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -106.794 Base-Backbone interact. energy: 3.430 local terms energy: -129.437495 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -445.635295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.635295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.352571 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -120.110 Base-Backbone interact. energy: -1.258 local terms energy: -125.516696 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -587.601548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310187 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -157.721 Base-Backbone interact. energy: 0.151 local terms energy: -168.029388 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -576.820145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.820145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075191 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.776 local terms energy: -155.454784 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -566.436566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006347 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.994 local terms energy: -149.824877 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -558.976401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626428 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -149.531 Base-Backbone interact. energy: -1.068 local terms energy: -162.024079 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -564.983034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239068 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -153.400 Base-Backbone interact. energy: 0.701 local terms energy: -144.208855 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -40.790 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -536.990678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732130 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -159.562 Base-Backbone interact. energy: -1.726 local terms energy: -139.329367 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -499.623777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.950395 (E_RNA) where: Base-Base interactions energy: -369.924 where: short stacking energy: -140.437 Base-Backbone interact. energy: -1.556 local terms energy: -128.470076 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -415.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.416098 (E_RNA) where: Base-Base interactions energy: -294.227 where: short stacking energy: -111.399 Base-Backbone interact. energy: -1.043 local terms energy: -122.146278 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -24.709 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -440.609408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.609408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.121983 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.885 local terms energy: -127.636838 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -425.802204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.802204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.959693 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -117.657 Base-Backbone interact. energy: -1.800 local terms energy: -132.386217 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -587.402447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680322 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.874 local terms energy: -171.571924 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -582.512155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419604 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -154.770 Base-Backbone interact. energy: -3.114 local terms energy: -153.786748 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -600.500723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688389 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -164.705 Base-Backbone interact. energy: -1.841 local terms energy: -166.765339 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -44.197 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -562.491639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473627 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -153.641 Base-Backbone interact. energy: -1.440 local terms energy: -160.491351 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -530.857143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.726732 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -142.228 Base-Backbone interact. energy: 0.080 local terms energy: -150.351875 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -551.112948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655822 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.622 local terms energy: -140.481751 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -453.782191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.782191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.054684 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -119.877 Base-Backbone interact. energy: -1.503 local terms energy: -133.385987 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -485.923121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.923121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723110 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.753 local terms energy: -140.286400 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -35.384 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -445.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.442367 (E_RNA) where: Base-Base interactions energy: -307.958 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.639 local terms energy: -137.845369 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -444.678403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.678403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.451400 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -114.049 Base-Backbone interact. energy: 3.010 local terms energy: -135.376609 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -579.735589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027637 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -151.924 Base-Backbone interact. energy: -1.038 local terms energy: -165.752905 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -582.778778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.778778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070815 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -153.544 Base-Backbone interact. energy: 0.738 local terms energy: -172.803677 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -582.969454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.969454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709832 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.686 local terms energy: -160.023537 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -542.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.674864 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.484 local terms energy: -153.721084 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -42.144 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -529.598258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.598258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198414 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -138.826 Base-Backbone interact. energy: -1.443 local terms energy: -144.830989 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -40.817 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -551.872879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518135 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.672 local terms energy: -143.292961 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -473.053926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732854 (E_RNA) where: Base-Base interactions energy: -348.221 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.355 local terms energy: -126.156453 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -30.372 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -460.870950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485814 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.148 local terms energy: -133.590015 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -35.524 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -483.283643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.904347 (E_RNA) where: Base-Base interactions energy: -345.366 where: short stacking energy: -134.633 Base-Backbone interact. energy: -1.944 local terms energy: -137.594560 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -438.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401168 (E_RNA) where: Base-Base interactions energy: -322.010 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.009 local terms energy: -117.382384 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -590.956623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918226 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.650 local terms energy: -163.726968 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -581.588726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692561 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -154.583 Base-Backbone interact. energy: -1.114 local terms energy: -164.648316 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -546.825613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.340993 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -142.982 Base-Backbone interact. energy: -1.543 local terms energy: -144.699777 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.664227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749837 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -155.977 Base-Backbone interact. energy: 1.254 local terms energy: -153.604684 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -566.166644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548768 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -159.582 Base-Backbone interact. energy: 0.151 local terms energy: -146.970584 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.505 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -522.855644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557665 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -141.868 Base-Backbone interact. energy: 1.585 local terms energy: -151.210890 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -473.583023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.583023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.864974 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -132.170 Base-Backbone interact. energy: 1.230 local terms energy: -128.705334 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -460.249458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.793418 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -133.837 Base-Backbone interact. energy: -0.067 local terms energy: -141.892580 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -469.797167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.938936 (E_RNA) where: Base-Base interactions energy: -337.589 where: short stacking energy: -121.606 Base-Backbone interact. energy: -2.324 local terms energy: -130.026201 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -402.219490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.219490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.320276 (E_RNA) where: Base-Base interactions energy: -292.755 where: short stacking energy: -104.230 Base-Backbone interact. energy: 5.765 local terms energy: -116.330166 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -20.860 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: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -581.317797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340859 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -164.285 Base-Backbone interact. energy: -2.814 local terms energy: -163.015695 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.292 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -583.599745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.995067 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -154.698 Base-Backbone interact. energy: -2.137 local terms energy: -168.242051 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -569.290119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283112 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -163.360 Base-Backbone interact. energy: 0.117 local terms energy: -149.026671 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -46.297 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -583.255819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.255819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949920 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.506 local terms energy: -164.392192 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -47.460 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: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -552.368631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768854 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -151.211 Base-Backbone interact. energy: 3.633 local terms energy: -139.642697 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -473.831533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.831533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.590696 (E_RNA) where: Base-Base interactions energy: -326.397 where: short stacking energy: -119.982 Base-Backbone interact. energy: 0.500 local terms energy: -148.693905 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -518.089319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.089319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.794326 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.614 local terms energy: -156.100903 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -458.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.124639 (E_RNA) where: Base-Base interactions energy: -328.384 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.063 local terms energy: -130.677547 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -446.193954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.193954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.177453 (E_RNA) where: Base-Base interactions energy: -299.598 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.215 local terms energy: -147.364468 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -28.513 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -401.021849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.021849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.652546 (E_RNA) where: Base-Base interactions energy: -294.003 where: short stacking energy: -99.040 Base-Backbone interact. energy: 3.175 local terms energy: -110.824542 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -592.680984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101854 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.881 local terms energy: -162.998281 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.375 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -583.023987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924228 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.720 local terms energy: -168.166320 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -557.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677789 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.073 local terms energy: -158.634122 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -41.988 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -560.336047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660538 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -151.846 Base-Backbone interact. energy: 0.420 local terms energy: -158.503622 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.546 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973244 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -155.358 Base-Backbone interact. energy: -1.565 local terms energy: -151.095214 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -483.012354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.012354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.282152 (E_RNA) where: Base-Base interactions energy: -354.801 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.902 local terms energy: -127.579345 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -504.342257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.484374 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -132.778 Base-Backbone interact. energy: -2.580 local terms energy: -137.570155 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -39.222 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -461.053817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.053817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.609015 (E_RNA) where: Base-Base interactions energy: -317.637 where: short stacking energy: -124.408 Base-Backbone interact. energy: -1.876 local terms energy: -142.095842 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -440.656245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.656245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.862614 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.165 local terms energy: -123.905262 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -433.798342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.798342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199211 (E_RNA) where: Base-Base interactions energy: -301.059 where: short stacking energy: -121.027 Base-Backbone interact. energy: 1.278 local terms energy: -134.418850 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -592.841570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519746 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.483 local terms energy: -167.837072 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -574.182994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403878 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -153.419 Base-Backbone interact. energy: -1.014 local terms energy: -156.584010 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -575.445331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661466 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -154.794 Base-Backbone interact. energy: 0.403 local terms energy: -155.785513 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -578.393865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851635 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -154.068 Base-Backbone interact. energy: 2.227 local terms energy: -153.588112 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -565.216202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214569 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -147.791 Base-Backbone interact. energy: -1.123 local terms energy: -166.735684 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -520.339271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.252224 (E_RNA) where: Base-Base interactions energy: -373.511 where: short stacking energy: -144.844 Base-Backbone interact. energy: -1.853 local terms energy: -145.888008 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -472.253527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.253527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.718834 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.316 local terms energy: -126.148494 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -29.639 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -450.762206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.762206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.724476 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -121.611 Base-Backbone interact. energy: -1.190 local terms energy: -126.333828 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -465.886504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.305941 (E_RNA) where: Base-Base interactions energy: -331.762 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.339 local terms energy: -134.204733 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -439.233571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.590512 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.512 local terms energy: -130.068720 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -596.058334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200021 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -161.184 Base-Backbone interact. energy: -1.216 local terms energy: -170.787250 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -584.597126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721466 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -155.091 Base-Backbone interact. energy: 0.383 local terms energy: -163.361522 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -575.362003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462407 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -155.527 Base-Backbone interact. energy: -1.161 local terms energy: -153.430782 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -565.013590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797073 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.596 local terms energy: -153.720073 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -549.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684371 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -150.085 Base-Backbone interact. energy: -1.210 local terms energy: -153.634165 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.806 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -557.271187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077916 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -142.899 Base-Backbone interact. energy: 2.397 local terms energy: -151.512948 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -457.897908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.897908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233985 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -138.156 Base-Backbone interact. energy: 5.114 local terms energy: -112.644709 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -23.581 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -447.590639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.419188 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -125.456 Base-Backbone interact. energy: 2.467 local terms energy: -113.380961 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -443.957152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.957152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.269231 (E_RNA) where: Base-Base interactions energy: -320.291 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.593 local terms energy: -123.385438 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -431.996451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.996451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.992851 (E_RNA) where: Base-Base interactions energy: -296.898 where: short stacking energy: -117.734 Base-Backbone interact. energy: 3.013 local terms energy: -139.107244 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -590.849414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173892 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -159.518 Base-Backbone interact. energy: -1.302 local terms energy: -163.175705 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -586.357308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288970 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -159.204 Base-Backbone interact. energy: -1.537 local terms energy: -157.203244 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -572.209676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078808 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.719 local terms energy: -157.116698 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -563.093132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692117 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -158.927 Base-Backbone interact. energy: -1.190 local terms energy: -155.554261 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -541.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879680 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -151.479 Base-Backbone interact. energy: -1.311 local terms energy: -154.776280 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -539.442803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.396858 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -143.116 Base-Backbone interact. energy: -1.556 local terms energy: -151.069124 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -477.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.414128 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -136.329 Base-Backbone interact. energy: 2.331 local terms energy: -127.695643 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -448.123218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.290254 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.338 local terms energy: -135.824879 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -441.988772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.988772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.898718 (E_RNA) where: Base-Base interactions energy: -331.928 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.020 local terms energy: -112.950301 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -419.613249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.613249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.228713 (E_RNA) where: Base-Base interactions energy: -287.806 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.972 local terms energy: -131.450775 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -29.054 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -596.052708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081774 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -159.127 Base-Backbone interact. energy: -1.575 local terms energy: -169.484918 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -585.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437434 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -146.060 Base-Backbone interact. energy: -1.357 local terms energy: -155.532887 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -573.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319587 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -151.511 Base-Backbone interact. energy: -1.220 local terms energy: -153.400068 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -546.813464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769237 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -142.092 Base-Backbone interact. energy: -1.338 local terms energy: -155.752636 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -45.689 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -531.946215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256859 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.485 local terms energy: -160.180434 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -47.451 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -529.385067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165611 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.815 local terms energy: -157.205343 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -40.906 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -470.865102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.865102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.965614 (E_RNA) where: Base-Base interactions energy: -340.877 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.714 local terms energy: -130.802649 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.101 (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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -457.182395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.182395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.913239 (E_RNA) where: Base-Base interactions energy: -330.951 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.372 local terms energy: -130.589926 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -436.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.347526 (E_RNA) where: Base-Base interactions energy: -317.315 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.630 local terms energy: -118.402967 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -444.732980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.732980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.782191 (E_RNA) where: Base-Base interactions energy: -312.783 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.305 local terms energy: -134.693506 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -592.939341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.939341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702305 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -164.519 Base-Backbone interact. energy: -1.667 local terms energy: -169.327656 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -589.497571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656104 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.987 local terms energy: -159.401861 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -558.266014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977719 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.630 local terms energy: -147.674612 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -544.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277801 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.249 local terms energy: -149.130599 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -529.916763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.916763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347827 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -140.445 Base-Backbone interact. energy: -2.912 local terms energy: -156.306613 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -530.229136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649369 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -150.525 Base-Backbone interact. energy: -1.359 local terms energy: -141.776003 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -44.167 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -485.532078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.775177 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.260 local terms energy: -135.068091 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -456.909977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.909977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.520759 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -125.111 Base-Backbone interact. energy: -1.327 local terms energy: -135.849036 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -407.936675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.936675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.415445 (E_RNA) where: Base-Base interactions energy: -278.833 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.488 local terms energy: -132.094061 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -30.422 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -471.269558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.269558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.884749 (E_RNA) where: Base-Base interactions energy: -348.612 where: short stacking energy: -130.722 Base-Backbone interact. energy: -1.392 local terms energy: -122.880379 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -30.906 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -595.016125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407046 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -161.576 Base-Backbone interact. energy: -1.662 local terms energy: -162.437867 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -583.088028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298019 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -147.575 Base-Backbone interact. energy: -1.345 local terms energy: -165.472916 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -571.768510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112848 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -152.850 Base-Backbone interact. energy: -1.624 local terms energy: -165.299999 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -562.723428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479790 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -147.220 Base-Backbone interact. energy: -1.297 local terms energy: -166.874380 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -552.725552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659514 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -146.765 Base-Backbone interact. energy: 0.421 local terms energy: -136.926465 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -533.013760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538884 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -140.863 Base-Backbone interact. energy: -1.704 local terms energy: -151.963664 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.443 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -461.142684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319155 (E_RNA) where: Base-Base interactions energy: -328.608 where: short stacking energy: -124.288 Base-Backbone interact. energy: 1.609 local terms energy: -135.319275 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -459.143360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.143360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.157876 (E_RNA) where: Base-Base interactions energy: -318.693 where: short stacking energy: -117.787 Base-Backbone interact. energy: -0.951 local terms energy: -140.513356 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -442.125173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.659283 (E_RNA) where: Base-Base interactions energy: -336.331 where: short stacking energy: -120.111 Base-Backbone interact. energy: -1.741 local terms energy: -106.586786 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -24.335 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -385.313396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.313396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.198847 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.953 local terms energy: -137.380991 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 7.885 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -594.235950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701886 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -158.884 Base-Backbone interact. energy: -1.459 local terms energy: -171.978094 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -589.606204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492925 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.949 local terms energy: -174.866970 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -570.511068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277614 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -160.315 Base-Backbone interact. energy: -2.047 local terms energy: -152.668731 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -567.603877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837448 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -153.196 Base-Backbone interact. energy: -1.188 local terms energy: -154.709213 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -550.590639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.380335 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -152.196 Base-Backbone interact. energy: -1.314 local terms energy: -162.107154 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -498.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.545240 (E_RNA) where: Base-Base interactions energy: -354.100 where: short stacking energy: -137.113 Base-Backbone interact. energy: -1.803 local terms energy: -143.642376 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -42.277 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: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -517.499107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.499107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.330116 (E_RNA) where: Base-Base interactions energy: -364.353 where: short stacking energy: -136.657 Base-Backbone interact. energy: 1.830 local terms energy: -155.806605 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -449.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463705 (E_RNA) where: Base-Base interactions energy: -322.243 where: short stacking energy: -112.922 Base-Backbone interact. energy: 0.134 local terms energy: -128.354928 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -441.742494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.742494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.932961 (E_RNA) where: Base-Base interactions energy: -310.897 where: short stacking energy: -126.712 Base-Backbone interact. energy: 3.447 local terms energy: -134.482566 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -409.359163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.359163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.635838 (E_RNA) where: Base-Base interactions energy: -291.530 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.051 local terms energy: -119.054709 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.627 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -586.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106922 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -170.442 Base-Backbone interact. energy: -1.664 local terms energy: -162.818043 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -581.958263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.958263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175464 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -154.527 Base-Backbone interact. energy: -2.796 local terms energy: -164.119172 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -568.381721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776431 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -147.463 Base-Backbone interact. energy: -2.227 local terms energy: -169.446155 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -557.433063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705852 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.471 local terms energy: -156.251119 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -551.513958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168919 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.972 local terms energy: -139.988996 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -482.651974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450464 (E_RNA) where: Base-Base interactions energy: -342.523 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.557 local terms energy: -140.369839 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -35.314 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -481.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.230045 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.466 local terms energy: -139.290964 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -28.897 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: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -488.389231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.389231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.424110 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.137 local terms energy: -145.175260 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -432.881011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.881011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.799400 (E_RNA) where: Base-Base interactions energy: -296.548 where: short stacking energy: -127.245 Base-Backbone interact. energy: -1.454 local terms energy: -135.797461 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -34.701 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -401.702907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.702907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.736745 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -122.010 Base-Backbone interact. energy: 1.329 local terms energy: -99.869571 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -23.014 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -591.182818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605238 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -157.358 Base-Backbone interact. energy: -1.065 local terms energy: -163.319990 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -564.577488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909371 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -154.808 Base-Backbone interact. energy: 0.380 local terms energy: -160.213348 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -564.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246134 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.782 local terms energy: -158.811469 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.419 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -550.764975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110150 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -144.154 Base-Backbone interact. energy: -1.194 local terms energy: -155.993304 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -555.661305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343855 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.520 local terms energy: -152.286720 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -499.798805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.990232 (E_RNA) where: Base-Base interactions energy: -368.089 where: short stacking energy: -126.000 Base-Backbone interact. energy: 1.366 local terms energy: -134.267268 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -34.445 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -469.921127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.921127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.730944 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.490 local terms energy: -109.197504 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -4.877 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -483.098296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.098296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339173 (E_RNA) where: Base-Base interactions energy: -346.709 where: short stacking energy: -135.444 Base-Backbone interact. energy: -1.142 local terms energy: -135.487898 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -431.302974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.302974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.466272 (E_RNA) where: Base-Base interactions energy: -302.369 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.956 local terms energy: -129.141671 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.063 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -405.744231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.977782 (E_RNA) where: Base-Base interactions energy: -286.002 where: short stacking energy: -104.876 Base-Backbone interact. energy: -1.826 local terms energy: -120.149867 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -594.919550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043293 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -161.662 Base-Backbone interact. energy: -1.089 local terms energy: -170.485718 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -569.514751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727191 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.743 local terms energy: -156.919650 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -557.820464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023652 (E_RNA) where: Base-Base interactions energy: -393.602 where: short stacking energy: -150.146 Base-Backbone interact. energy: -1.906 local terms energy: -162.515378 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -559.628830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530029 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -144.284 Base-Backbone interact. energy: 0.672 local terms energy: -149.800751 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -542.903784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099950 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -138.983 Base-Backbone interact. energy: -1.058 local terms energy: -149.479637 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -534.130591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012858 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -139.884 Base-Backbone interact. energy: 1.662 local terms energy: -158.153503 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -477.778773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.778773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556347 (E_RNA) where: Base-Base interactions energy: -338.538 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.456 local terms energy: -139.562439 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -36.387 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -444.538893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.538893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.496163 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.181 local terms energy: -127.109817 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -429.488447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.488447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.200480 (E_RNA) where: Base-Base interactions energy: -304.738 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.431 local terms energy: -125.031622 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -413.342531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.342531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.882684 (E_RNA) where: Base-Base interactions energy: -304.173 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.263 local terms energy: -109.447376 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -587.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842918 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.698 local terms energy: -152.326974 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -572.962546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147499 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -153.838 Base-Backbone interact. energy: -1.200 local terms energy: -153.290430 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -43.861 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -569.480832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.480832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231234 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.904 local terms energy: -156.716547 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -542.736818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054109 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.369 local terms energy: -139.789513 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -536.569918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461196 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -145.374 Base-Backbone interact. energy: -1.643 local terms energy: -150.359636 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -549.026402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900903 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.985 local terms energy: -136.743773 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -38.935 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -493.234897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043531 (E_RNA) where: Base-Base interactions energy: -353.102 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.876 local terms energy: -140.065536 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -446.103601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.103601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.408116 (E_RNA) where: Base-Base interactions energy: -314.065 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.600 local terms energy: -132.743365 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -444.276192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.538904 (E_RNA) where: Base-Base interactions energy: -321.644 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.484 local terms energy: -122.410419 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -408.940220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.340322 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -112.563 Base-Backbone interact. energy: 1.422 local terms energy: -117.802836 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -582.307740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467202 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -153.505 Base-Backbone interact. energy: -1.169 local terms energy: -166.139574 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.198342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171950 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.130 local terms energy: -148.519785 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -46.777 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -567.266044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758797 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -144.998 Base-Backbone interact. energy: -1.043 local terms energy: -159.002559 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -543.402238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.402238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268695 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -146.111 Base-Backbone interact. energy: 3.022 local terms energy: -155.585144 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -43.067 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -548.666739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.666739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836048 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.601 local terms energy: -154.671671 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -528.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214337 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.425 local terms energy: -144.113551 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -494.135212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.796868 (E_RNA) where: Base-Base interactions energy: -345.798 where: short stacking energy: -125.611 Base-Backbone interact. energy: -0.466 local terms energy: -148.532772 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -443.834232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.875170 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -135.331 Base-Backbone interact. energy: -0.866 local terms energy: -142.280273 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -409.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.220308 (E_RNA) where: Base-Base interactions energy: -288.781 where: short stacking energy: -117.484 Base-Backbone interact. energy: -0.282 local terms energy: -121.156796 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -24.370 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -414.929208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.929208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.989115 (E_RNA) where: Base-Base interactions energy: -308.990 where: short stacking energy: -113.600 Base-Backbone interact. energy: 1.737 local terms energy: -110.736296 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -25.283 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -583.483011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176463 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.779 local terms energy: -166.217227 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -584.818072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743819 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -145.942 Base-Backbone interact. energy: -1.298 local terms energy: -171.343709 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -570.834623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470124 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -152.211 Base-Backbone interact. energy: -1.314 local terms energy: -159.410705 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -551.422676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326737 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.107 local terms energy: -144.147060 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.745 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -558.908393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854626 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -149.380 Base-Backbone interact. energy: -1.984 local terms energy: -151.355263 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -44.256 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -537.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091752 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -141.148 Base-Backbone interact. energy: -1.535 local terms energy: -142.801499 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -41.164 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -491.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.995056 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -130.569 Base-Backbone interact. energy: -1.037 local terms energy: -139.786610 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -433.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.704911 (E_RNA) where: Base-Base interactions energy: -308.796 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.648 local terms energy: -124.261129 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -429.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.015174 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -115.451 Base-Backbone interact. energy: -1.033 local terms energy: -130.078879 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -392.097566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.336303 (E_RNA) where: Base-Base interactions energy: -276.927 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.394 local terms energy: -117.014742 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -21.801 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -582.983110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707484 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.988 local terms energy: -170.463058 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -574.054896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.054896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513153 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.136 local terms energy: -146.274477 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -572.610785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431415 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -152.724 Base-Backbone interact. energy: -1.108 local terms energy: -156.640768 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -558.877198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.297591 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -155.697 Base-Backbone interact. energy: -1.768 local terms energy: -160.417390 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -545.672874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.672874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129459 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -147.476 Base-Backbone interact. energy: -2.303 local terms energy: -140.956123 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -537.692285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.253944 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -141.203 Base-Backbone interact. energy: 1.982 local terms energy: -149.271217 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -504.281741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.281741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952456 (E_RNA) where: Base-Base interactions energy: -370.028 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.607 local terms energy: -134.317469 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -456.472463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.738689 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -122.046 Base-Backbone interact. energy: -0.682 local terms energy: -132.764870 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -444.810718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.810718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.557394 (E_RNA) where: Base-Base interactions energy: -323.538 where: short stacking energy: -133.279 Base-Backbone interact. energy: 1.665 local terms energy: -123.684155 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -33.987 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -421.070530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.070530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.558751 (E_RNA) where: Base-Base interactions energy: -296.964 where: short stacking energy: -99.312 Base-Backbone interact. energy: 1.612 local terms energy: -126.206752 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -585.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421929 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.564 local terms energy: -167.494032 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -572.394174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743637 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -158.777 Base-Backbone interact. energy: -1.174 local terms energy: -151.458753 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -562.002134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.900559 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.201 local terms energy: -164.682547 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -562.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011309 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.608 local terms energy: -151.647132 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -549.320449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743063 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -142.210 Base-Backbone interact. energy: -2.076 local terms energy: -166.848163 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -531.181015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030571 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -139.903 Base-Backbone interact. energy: -1.308 local terms energy: -137.648466 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -502.809541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.601514 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -127.263 Base-Backbone interact. energy: 0.226 local terms energy: -143.848452 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -479.170934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.170934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.160006 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -124.097 Base-Backbone interact. energy: 1.239 local terms energy: -136.076984 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -28.442 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -440.041241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.804926 (E_RNA) where: Base-Base interactions energy: -310.971 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.796 local terms energy: -129.038029 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -415.986219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.405626 (E_RNA) where: Base-Base interactions energy: -301.492 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.757 local terms energy: -115.156666 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -20.940 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.330076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336420 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.762 local terms energy: -171.608245 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -590.941353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546878 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -162.034 Base-Backbone interact. energy: -1.623 local terms energy: -174.326105 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -571.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782028 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.474 local terms energy: -143.046019 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -42.842 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -557.722996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795229 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.195 local terms energy: -153.725276 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.494 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: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -563.182715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.884317 (E_RNA) where: Base-Base interactions energy: -406.311 where: short stacking energy: -141.527 Base-Backbone interact. energy: 0.931 local terms energy: -158.504959 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -531.454206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.454206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.798639 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -149.038 Base-Backbone interact. energy: -2.738 local terms energy: -140.657859 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -476.725323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.728947 (E_RNA) where: Base-Base interactions energy: -344.644 where: short stacking energy: -131.611 Base-Backbone interact. energy: -1.622 local terms energy: -131.463119 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -493.157072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.012933 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -144.800 Base-Backbone interact. energy: 0.325 local terms energy: -138.315123 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -444.327331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.327331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775717 (E_RNA) where: Base-Base interactions energy: -325.346 where: short stacking energy: -114.522 Base-Backbone interact. energy: 2.380 local terms energy: -122.809733 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -414.137786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.137786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.585957 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -110.894 Base-Backbone interact. energy: 0.830 local terms energy: -118.815702 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -585.947131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144533 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -163.334 Base-Backbone interact. energy: -1.543 local terms energy: -165.270601 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -44.345 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -582.110552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346824 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -171.672 Base-Backbone interact. energy: -2.196 local terms energy: -161.838457 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -559.248235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799230 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -153.804 Base-Backbone interact. energy: -1.094 local terms energy: -141.266583 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -44.299 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -555.569108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145632 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -155.379 Base-Backbone interact. energy: -1.318 local terms energy: -156.305436 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.656 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -543.674261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.674261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.900701 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.918 local terms energy: -145.294481 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -538.193586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.193586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912002 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.389 local terms energy: -155.870474 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -487.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843371 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.487 local terms energy: -127.970492 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -26.113 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -499.512820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.447296 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -138.078 Base-Backbone interact. energy: -0.546 local terms energy: -139.474789 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -432.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.792538 (E_RNA) where: Base-Base interactions energy: -317.376 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.445 local terms energy: -116.971793 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -393.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246602 (E_RNA) where: Base-Base interactions energy: -270.225 where: short stacking energy: -108.275 Base-Backbone interact. energy: 0.003 local terms energy: -126.025067 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -588.184486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.956731 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.228 local terms energy: -164.684045 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -583.653974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480236 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -155.231 Base-Backbone interact. energy: -1.424 local terms energy: -162.930401 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -576.116994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530247 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -148.928 Base-Backbone interact. energy: -2.281 local terms energy: -162.084343 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -553.620130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.620130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619039 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -145.376 Base-Backbone interact. energy: -1.354 local terms energy: -149.868451 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -548.925727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.925727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302665 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -149.359 Base-Backbone interact. energy: -1.628 local terms energy: -152.722516 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -52.554 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -521.528012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.528012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833633 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.610 local terms energy: -156.191313 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -518.978445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.978445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.457252 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -133.532 Base-Backbone interact. energy: -2.036 local terms energy: -154.684548 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -471.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.072290 (E_RNA) where: Base-Base interactions energy: -337.499 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.970 local terms energy: -133.603889 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -416.371156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.371156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.260535 (E_RNA) where: Base-Base interactions energy: -302.933 where: short stacking energy: -123.424 Base-Backbone interact. energy: 1.039 local terms energy: -117.366224 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -24.008 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -439.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.472098 (E_RNA) where: Base-Base interactions energy: -316.602 where: short stacking energy: -116.552 Base-Backbone interact. energy: -1.133 local terms energy: -124.737737 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -30.394 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -595.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689377 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.829 local terms energy: -164.838754 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.065 (S_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: -586.220156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357587 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -152.913 Base-Backbone interact. energy: 0.302 local terms energy: -170.298894 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -575.540889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658051 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.857 local terms energy: -167.263015 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -570.501917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.501917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155271 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.411 local terms energy: -170.262347 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -557.182502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.864617 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -147.107 Base-Backbone interact. energy: 0.437 local terms energy: -154.833152 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -536.633006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442363 (E_RNA) where: Base-Base interactions energy: -393.902 where: short stacking energy: -145.929 Base-Backbone interact. energy: -1.164 local terms energy: -142.375537 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -497.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.152816 (E_RNA) where: Base-Base interactions energy: -364.927 where: short stacking energy: -137.856 Base-Backbone interact. energy: 0.988 local terms energy: -134.213754 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -442.411518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.411518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.949879 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -124.967 Base-Backbone interact. energy: 0.372 local terms energy: -140.384793 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -447.587227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.361582 (E_RNA) where: Base-Base interactions energy: -323.507 where: short stacking energy: -131.235 Base-Backbone interact. energy: -1.021 local terms energy: -123.834099 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -426.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.931452 (E_RNA) where: Base-Base interactions energy: -322.938 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.500 local terms energy: -103.493763 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -587.537093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125980 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -165.026 Base-Backbone interact. energy: -1.159 local terms energy: -158.623226 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -577.869859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076681 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -157.871 Base-Backbone interact. energy: -1.070 local terms energy: -161.390914 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -568.074474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737452 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -155.485 Base-Backbone interact. energy: -1.292 local terms energy: -144.301443 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -569.550307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.550307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501772 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.789 local terms energy: -165.018761 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -549.448615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311348 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.847 local terms energy: -148.776574 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -530.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981240 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -144.721 Base-Backbone interact. energy: 3.116 local terms energy: -153.061946 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -505.791471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.970665 (E_RNA) where: Base-Base interactions energy: -350.828 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.098 local terms energy: -155.045153 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -421.050972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.050972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.509173 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.938 local terms energy: -129.596848 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -439.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.766676 (E_RNA) where: Base-Base interactions energy: -322.018 where: short stacking energy: -117.736 Base-Backbone interact. energy: 0.147 local terms energy: -118.895977 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -442.741244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147018 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.931 local terms energy: -126.488969 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -26.663 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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -585.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850336 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.621 local terms energy: -149.229346 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.322953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874250 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.716 local terms energy: -177.617542 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -577.661620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445073 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.906 local terms energy: -158.115422 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -571.636019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925735 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -151.577 Base-Backbone interact. energy: -1.205 local terms energy: -152.319258 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -553.693110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.693110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042148 (E_RNA) where: Base-Base interactions energy: -391.136 where: short stacking energy: -152.938 Base-Backbone interact. energy: -1.004 local terms energy: -161.902745 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -521.935770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.320844 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.840 local terms energy: -145.651032 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -491.399619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.399619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.263968 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -136.303 Base-Backbone interact. energy: -1.542 local terms energy: -155.156952 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.728 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -449.996428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188885 (E_RNA) where: Base-Base interactions energy: -338.603 where: short stacking energy: -124.731 Base-Backbone interact. energy: 0.768 local terms energy: -114.353777 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -29.946 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -411.206077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.206077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421628 (E_RNA) where: Base-Base interactions energy: -286.872 where: short stacking energy: -109.332 Base-Backbone interact. energy: 2.758 local terms energy: -131.306863 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 4.216 (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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -461.995287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.568261 (E_RNA) where: Base-Base interactions energy: -340.663 where: short stacking energy: -129.388 Base-Backbone interact. energy: 0.634 local terms energy: -123.539289 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -601.394888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310611 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.442 local terms energy: -167.488235 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -584.569097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.569097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191794 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -166.740 Base-Backbone interact. energy: 0.357 local terms energy: -153.235816 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -577.801398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877979 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -153.119 Base-Backbone interact. energy: -1.924 local terms energy: -153.362880 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -549.599559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382713 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -144.916 Base-Backbone interact. energy: -1.670 local terms energy: -158.338685 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -544.233000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421260 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.596 local terms energy: -147.749627 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -499.248251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.248251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.975982 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -120.699 Base-Backbone interact. energy: -1.073 local terms energy: -138.777045 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -451.156455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.259169 (E_RNA) where: Base-Base interactions energy: -321.294 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.418 local terms energy: -131.546671 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -455.981236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.981236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.558920 (E_RNA) where: Base-Base interactions energy: -330.737 where: short stacking energy: -126.116 Base-Backbone interact. energy: -1.005 local terms energy: -125.817003 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -31.545 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -473.978090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.632008 (E_RNA) where: Base-Base interactions energy: -343.503 where: short stacking energy: -126.227 Base-Backbone interact. energy: 1.732 local terms energy: -132.861505 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -415.309036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.309036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.978410 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.708 local terms energy: -131.959158 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -597.786415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.786415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966102 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -158.150 Base-Backbone interact. energy: -1.148 local terms energy: -161.972112 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -44.790 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -576.025552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.025552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964324 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -158.546 Base-Backbone interact. energy: -1.377 local terms energy: -149.232236 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -47.265 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -575.470065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872573 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.654 local terms energy: -157.669275 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -542.361285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409501 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.799 local terms energy: -147.336879 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -556.819142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513370 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -156.524 Base-Backbone interact. energy: -1.155 local terms energy: -154.197553 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -495.690733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.138126 (E_RNA) where: Base-Base interactions energy: -354.598 where: short stacking energy: -130.828 Base-Backbone interact. energy: -1.966 local terms energy: -139.574457 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -457.207348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.207348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.366276 (E_RNA) where: Base-Base interactions energy: -322.078 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.144 local terms energy: -136.144180 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -480.500872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.500872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.428402 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -130.280 Base-Backbone interact. energy: 2.911 local terms energy: -118.292651 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.928 (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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -484.361243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414425 (E_RNA) where: Base-Base interactions energy: -354.066 where: short stacking energy: -131.750 Base-Backbone interact. energy: -1.086 local terms energy: -130.262516 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -395.056006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.056006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.393066 (E_RNA) where: Base-Base interactions energy: -268.633 where: short stacking energy: -108.774 Base-Backbone interact. energy: -1.076 local terms energy: -129.683643 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 4.337 (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: 226 Temperature: 0.900000 Total energy: -594.368070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.499466 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.972 local terms energy: -157.182664 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -41.586 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -572.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243570 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.388 local terms energy: -167.596387 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -560.217304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.217304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556532 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -153.865 Base-Backbone interact. energy: -1.140 local terms energy: -150.500961 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -559.370834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487543 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.546 local terms energy: -161.593755 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.117 (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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -547.904307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140094 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -134.395 Base-Backbone interact. energy: -1.572 local terms energy: -158.263922 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -494.121815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.121815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.770855 (E_RNA) where: Base-Base interactions energy: -346.320 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.841 local terms energy: -147.609990 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -482.237965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.237965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.682768 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.842 local terms energy: -125.453077 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -484.247900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803371 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.724 local terms energy: -128.338905 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -27.811 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -459.656016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.922712 (E_RNA) where: Base-Base interactions energy: -334.707 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.624 local terms energy: -127.592135 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 3.267 (S_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: 226 Temperature: 1.350000 Total energy: -406.211557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.342708 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -112.498 Base-Backbone interact. energy: -1.378 local terms energy: -136.425290 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 4.131 (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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -591.326361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726031 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.705 local terms energy: -162.564879 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -42.748 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -582.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427622 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -152.131 Base-Backbone interact. energy: -1.181 local terms energy: -158.516395 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -589.827336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048887 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.942 local terms energy: -169.757241 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -554.024176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.632120 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -153.248 Base-Backbone interact. energy: -1.844 local terms energy: -158.777777 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -549.121783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288893 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -150.457 Base-Backbone interact. energy: -1.823 local terms energy: -157.640205 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.167 (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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -498.433340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.433340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474872 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.955 local terms energy: -127.033356 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -503.042279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.042279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.337548 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -142.050 Base-Backbone interact. energy: -1.472 local terms energy: -129.092401 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -443.127217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.579565 (E_RNA) where: Base-Base interactions energy: -315.167 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.347 local terms energy: -128.065526 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -446.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.325051 (E_RNA) where: Base-Base interactions energy: -323.806 where: short stacking energy: -128.392 Base-Backbone interact. energy: 0.118 local terms energy: -124.637122 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -33.063 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -426.307309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.307309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475231 (E_RNA) where: Base-Base interactions energy: -303.707 where: short stacking energy: -121.006 Base-Backbone interact. energy: 0.651 local terms energy: -125.419541 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -31.807 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -601.518994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789152 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -162.993 Base-Backbone interact. energy: -1.013 local terms energy: -176.817839 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -588.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107257 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -159.474 Base-Backbone interact. energy: -1.013 local terms energy: -165.512431 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.719 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -578.377926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587500 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -158.752 Base-Backbone interact. energy: -1.227 local terms energy: -161.323872 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 1.210 (S_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: 228 Temperature: 1.050000 Total energy: -569.982991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535779 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.910 local terms energy: -157.899564 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -557.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.994139 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.192 local terms energy: -160.737750 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -487.012451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.012451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972540 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -138.432 Base-Backbone interact. energy: 2.910 local terms energy: -130.003848 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -505.093535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496135 (E_RNA) where: Base-Base interactions energy: -365.279 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.803 local terms energy: -139.413908 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -431.183871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.183871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.311558 (E_RNA) where: Base-Base interactions energy: -319.861 where: short stacking energy: -111.187 Base-Backbone interact. energy: -0.632 local terms energy: -111.818871 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -439.287752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.287752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.032546 (E_RNA) where: Base-Base interactions energy: -307.419 where: short stacking energy: -130.414 Base-Backbone interact. energy: -1.265 local terms energy: -136.348648 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 5.745 (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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -461.245793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.245793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.880092 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -129.733 Base-Backbone interact. energy: 3.222 local terms energy: -121.368479 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.235475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687768 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -166.321 Base-Backbone interact. energy: -1.284 local terms energy: -170.952427 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.758 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -581.985388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433506 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -164.564 Base-Backbone interact. energy: -1.680 local terms energy: -159.611481 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -581.981284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995000 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -156.838 Base-Backbone interact. energy: 0.606 local terms energy: -149.707262 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320302 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.965 local terms energy: -159.518464 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -570.658924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821684 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -154.513 Base-Backbone interact. energy: -1.086 local terms energy: -152.244773 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.600 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -538.069878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.506977 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -133.846 Base-Backbone interact. energy: -1.164 local terms energy: -148.711829 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -489.849106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.849106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669855 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -126.779 Base-Backbone interact. energy: 0.404 local terms energy: -134.378042 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -467.834178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.834178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.094934 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -135.370 Base-Backbone interact. energy: -2.913 local terms energy: -138.839883 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -33.449 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -421.369852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.357242 (E_RNA) where: Base-Base interactions energy: -304.569 where: short stacking energy: -120.413 Base-Backbone interact. energy: -1.260 local terms energy: -118.527328 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -452.213400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.213400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.965778 (E_RNA) where: Base-Base interactions energy: -319.460 where: short stacking energy: -126.021 Base-Backbone interact. energy: -0.349 local terms energy: -133.156703 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -579.148860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675005 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -158.568 Base-Backbone interact. energy: -1.119 local terms energy: -168.893928 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -582.058036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.058036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521615 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.622 local terms energy: -161.243929 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -580.728436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219120 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -155.062 Base-Backbone interact. energy: -1.192 local terms energy: -144.648462 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -46.463 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -569.720761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595970 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -155.230 Base-Backbone interact. energy: 3.681 local terms energy: -163.696504 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -43.177 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -557.857471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928884 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -144.589 Base-Backbone interact. energy: -1.245 local terms energy: -157.048522 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.071 (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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -527.979722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.979722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986322 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -133.949 Base-Backbone interact. energy: 1.830 local terms energy: -141.520320 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -35.395 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: 230 Temperature: 1.200000 Total energy: -490.289640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.830451 (E_RNA) where: Base-Base interactions energy: -357.163 where: short stacking energy: -139.643 Base-Backbone interact. energy: -1.278 local terms energy: -132.388923 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -450.642325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.642325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.658611 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.676 local terms energy: -124.048410 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -34.063 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -435.922016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.922016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.419995 (E_RNA) where: Base-Base interactions energy: -316.452 where: short stacking energy: -112.007 Base-Backbone interact. energy: 0.860 local terms energy: -121.827959 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -396.466722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.466722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.606953 (E_RNA) where: Base-Base interactions energy: -269.238 where: short stacking energy: -110.646 Base-Backbone interact. energy: -1.090 local terms energy: -127.279219 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -30.537 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -585.455416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315127 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -162.359 Base-Backbone interact. energy: -1.184 local terms energy: -165.755728 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -45.806 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -582.488194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712761 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.759 local terms energy: -162.356671 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -566.156017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.156017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569906 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -152.485 Base-Backbone interact. energy: -1.080 local terms energy: -156.846050 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -569.686103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965732 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.495 local terms energy: -156.551526 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -540.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.899750 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.100 local terms energy: -148.711752 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -512.845053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.845053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.937309 (E_RNA) where: Base-Base interactions energy: -375.850 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.781 local terms energy: -136.306271 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -470.340953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.340953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.842610 (E_RNA) where: Base-Base interactions energy: -346.901 where: short stacking energy: -130.059 Base-Backbone interact. energy: 0.417 local terms energy: -125.358294 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -458.095296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.095296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046550 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -119.659 Base-Backbone interact. energy: -1.010 local terms energy: -132.259618 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -435.107816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880792 (E_RNA) where: Base-Base interactions energy: -315.258 where: short stacking energy: -119.642 Base-Backbone interact. energy: 1.747 local terms energy: -123.369028 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -390.332704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.408078 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.845 local terms energy: -111.251701 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -23.772 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.031172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773020 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -149.832 Base-Backbone interact. energy: -1.233 local terms energy: -172.273947 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -587.287330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534946 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.355 local terms energy: -157.904232 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -583.169854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.169854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993663 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.338 local terms energy: -165.395666 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -545.987969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.413028 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.734 local terms energy: -151.315630 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -547.881131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.681414 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.926 local terms energy: -137.668506 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -41.656 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -536.536594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747850 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -146.290 Base-Backbone interact. energy: -1.273 local terms energy: -151.576998 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -477.201042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.201042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944367 (E_RNA) where: Base-Base interactions energy: -341.089 where: short stacking energy: -129.829 Base-Backbone interact. energy: -1.034 local terms energy: -138.821455 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -36.617 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -433.995581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.995581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.415384 (E_RNA) where: Base-Base interactions energy: -311.716 where: short stacking energy: -118.007 Base-Backbone interact. energy: 1.305 local terms energy: -127.004042 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -412.171522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.171522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.650849 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.113 local terms energy: -138.098016 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.055 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -452.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.728526 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -129.509 Base-Backbone interact. energy: 0.116 local terms energy: -126.011386 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -593.993091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408257 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.923 local terms energy: -169.931362 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.071 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -588.055812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477623 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -161.081 Base-Backbone interact. energy: -2.194 local terms energy: -166.513083 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -44.753 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -585.300884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833303 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -159.122 Base-Backbone interact. energy: -2.167 local terms energy: -156.546488 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -564.034718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737449 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -151.169 Base-Backbone interact. energy: -1.108 local terms energy: -161.156549 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -536.332323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384017 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.214 local terms energy: -146.790825 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -44.486 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -480.681608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.897746 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -127.836 Base-Backbone interact. energy: -1.773 local terms energy: -128.492946 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 4.216 (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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -520.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.567295 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -138.665 Base-Backbone interact. energy: -2.000 local terms energy: -145.460860 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -422.541216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.541216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.018087 (E_RNA) where: Base-Base interactions energy: -305.445 where: short stacking energy: -117.008 Base-Backbone interact. energy: 0.333 local terms energy: -123.906753 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. 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: -439.159400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.159400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.792332 (E_RNA) where: Base-Base interactions energy: -322.193 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.980 local terms energy: -119.618977 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.732 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -436.464130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.464130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.557725 (E_RNA) where: Base-Base interactions energy: -330.746 where: short stacking energy: -124.535 Base-Backbone interact. energy: 0.963 local terms energy: -109.774906 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -27.771 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -598.897607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315247 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -166.247 Base-Backbone interact. energy: 1.100 local terms energy: -170.867675 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -580.980800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553551 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -165.624 Base-Backbone interact. energy: -1.394 local terms energy: -158.791270 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -571.494162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972697 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -154.294 Base-Backbone interact. energy: 1.998 local terms energy: -163.781766 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -44.009 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -560.487380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733051 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -163.148 Base-Backbone interact. energy: -1.345 local terms energy: -151.096826 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -553.613141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.613141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.405070 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -153.667 Base-Backbone interact. energy: -1.450 local terms energy: -138.728064 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -489.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281822 (E_RNA) where: Base-Base interactions energy: -360.746 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.210 local terms energy: -130.325200 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -32.443 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -503.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.283170 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.816 local terms energy: -139.383111 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -448.299191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.299191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.515913 (E_RNA) where: Base-Base interactions energy: -312.207 where: short stacking energy: -125.136 Base-Backbone interact. energy: 0.212 local terms energy: -139.520427 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 3.217 (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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -466.311586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.311586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.921041 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -136.838 Base-Backbone interact. energy: 0.120 local terms energy: -138.319509 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -425.859681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.088815 (E_RNA) where: Base-Base interactions energy: -317.653 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.582 local terms energy: -108.854292 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -593.178296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435388 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.198 local terms energy: -164.235009 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -580.019754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615281 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -150.526 Base-Backbone interact. energy: -1.085 local terms energy: -164.378996 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -575.309414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565938 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -156.192 Base-Backbone interact. energy: -1.167 local terms energy: -166.176422 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -553.511403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247212 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.966 local terms energy: -160.493066 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -557.231498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092126 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -152.025 Base-Backbone interact. energy: -1.256 local terms energy: -157.182764 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -549.700559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.849906 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -156.095 Base-Backbone interact. energy: -1.805 local terms energy: -147.217656 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -480.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.461786 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.376 local terms energy: -135.194836 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -466.312215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.312215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734050 (E_RNA) where: Base-Base interactions energy: -355.533 where: short stacking energy: -138.709 Base-Backbone interact. energy: 0.874 local terms energy: -114.074555 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -28.331 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -420.803801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.803801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.754804 (E_RNA) where: Base-Base interactions energy: -299.975 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.817 local terms energy: -120.962903 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -452.097402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.097402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.654889 (E_RNA) where: Base-Base interactions energy: -338.405 where: short stacking energy: -122.593 Base-Backbone interact. energy: 1.975 local terms energy: -117.224387 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -31.440 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -600.122905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525796 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -160.944 Base-Backbone interact. energy: -1.019 local terms energy: -156.198423 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -589.163836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637574 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.091 local terms energy: -154.316897 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -564.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286352 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.782 local terms energy: -151.962712 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.360 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.409056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229142 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -158.399 Base-Backbone interact. energy: 0.181 local terms energy: -159.844360 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.870 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -552.906303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380217 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.783 local terms energy: -156.597275 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -44.955 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -507.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.870740 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -128.061 Base-Backbone interact. energy: -1.209 local terms energy: -144.677994 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -495.804361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.804361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.895759 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.504 local terms energy: -141.779483 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -37.589 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -451.309286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.309286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.827366 (E_RNA) where: Base-Base interactions energy: -330.712 where: short stacking energy: -117.568 Base-Backbone interact. energy: 5.392 local terms energy: -126.508009 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -28.331 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -439.074357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.074357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264823 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.833 local terms energy: -126.112220 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -419.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.598691 (E_RNA) where: Base-Base interactions energy: -286.829 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.660 local terms energy: -134.109969 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -28.457 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.144947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.150078 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -161.612 Base-Backbone interact. energy: 4.269 local terms energy: -172.857201 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -47.538 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -575.086026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125138 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -149.960 Base-Backbone interact. energy: 0.413 local terms energy: -153.402060 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -44.108 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.864659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388974 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.872 local terms energy: -160.502312 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -565.270553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232142 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -159.064 Base-Backbone interact. energy: -1.289 local terms energy: -150.220657 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -559.371689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061013 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -153.347 Base-Backbone interact. energy: -1.189 local terms energy: -158.119403 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.049 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -511.147457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442913 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.867 local terms energy: -145.541401 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -34.862 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -505.420993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145125 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.429 local terms energy: -145.883337 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -465.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.834906 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -131.943 Base-Backbone interact. energy: -1.093 local terms energy: -130.229546 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -34.870 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -455.956131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.956131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.079652 (E_RNA) where: Base-Base interactions energy: -328.991 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.621 local terms energy: -129.467416 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -424.870988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.870988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.106620 (E_RNA) where: Base-Base interactions energy: -300.077 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.654 local terms energy: -127.376376 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 3.236 (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: 238 Temperature: 0.900000 Total energy: -603.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.571156 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -166.478 Base-Backbone interact. energy: -1.254 local terms energy: -166.696205 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -577.578349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392452 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -154.173 Base-Backbone interact. energy: -1.078 local terms energy: -158.738989 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -44.955 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -585.380837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639061 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.792 local terms energy: -170.118135 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -43.949 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -556.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886361 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.942 local terms energy: -154.409961 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -542.741918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.008585 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -145.324 Base-Backbone interact. energy: -1.169 local terms energy: -152.277176 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -45.202 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -505.605691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.605691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629767 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -139.924 Base-Backbone interact. energy: 1.266 local terms energy: -149.497325 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -34.480 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -500.487330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.038797 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.645 local terms energy: -139.838645 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -480.471339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965769 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -129.200 Base-Backbone interact. energy: 0.489 local terms energy: -146.681188 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -417.819949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.819949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.551138 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -118.850 Base-Backbone interact. energy: -1.025 local terms energy: -126.013604 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.810 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -446.553388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.553388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.368124 (E_RNA) where: Base-Base interactions energy: -330.996 where: short stacking energy: -121.582 Base-Backbone interact. energy: 4.170 local terms energy: -120.542209 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -28.819 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -598.733875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468301 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -164.880 Base-Backbone interact. energy: -1.056 local terms energy: -154.702349 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -588.247559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274939 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -155.589 Base-Backbone interact. energy: -1.275 local terms energy: -152.005930 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.412 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -571.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127359 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -147.881 Base-Backbone interact. energy: -1.691 local terms energy: -153.951371 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -569.786409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408744 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -151.160 Base-Backbone interact. energy: -1.221 local terms energy: -154.417776 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.154 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.181703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976776 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -148.161 Base-Backbone interact. energy: 2.403 local terms energy: -157.127060 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -512.712378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.712378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865240 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -133.901 Base-Backbone interact. energy: 0.635 local terms energy: -142.698967 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -482.207187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.207187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069779 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -136.264 Base-Backbone interact. energy: -1.044 local terms energy: -137.171319 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -477.632998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.632998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804562 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.811 local terms energy: -122.518650 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -424.940286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.940286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.990338 (E_RNA) where: Base-Base interactions energy: -286.807 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.763 local terms energy: -140.420033 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -31.122 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -451.050581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.050581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.454736 (E_RNA) where: Base-Base interactions energy: -326.737 where: short stacking energy: -110.800 Base-Backbone interact. energy: 0.018 local terms energy: -124.735079 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -592.139623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140624 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -162.038 Base-Backbone interact. energy: 2.391 local terms energy: -157.610731 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -594.959285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355957 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -158.504 Base-Backbone interact. energy: -1.454 local terms energy: -164.945151 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.758 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: 240 Temperature: 1.000000 Total energy: -563.264277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920742 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -149.772 Base-Backbone interact. energy: -1.299 local terms energy: -155.433741 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -579.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987250 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -158.168 Base-Backbone interact. energy: -1.396 local terms energy: -160.984830 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.712 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -558.410923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088777 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.741 local terms energy: -160.492498 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -519.993105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171103 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.263 local terms energy: -148.312469 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -491.933475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.933475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070660 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.976 local terms energy: -145.583889 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -36.760 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -452.448568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.290620 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -134.176 Base-Backbone interact. energy: 2.659 local terms energy: -129.658727 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -468.504193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.504193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908674 (E_RNA) where: Base-Base interactions energy: -337.031 where: short stacking energy: -120.901 Base-Backbone interact. energy: -1.238 local terms energy: -131.639459 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -22.819 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: 240 Temperature: 1.350000 Total energy: -417.306137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.306137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.986762 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -111.190 Base-Backbone interact. energy: -1.126 local terms energy: -122.376487 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -31.727 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -615.618967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.618967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.317934 (E_RNA) where: Base-Base interactions energy: -454.493 where: short stacking energy: -164.992 Base-Backbone interact. energy: -2.120 local terms energy: -160.705094 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -44.066 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.433858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879683 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -160.517 Base-Backbone interact. energy: -2.158 local terms energy: -158.100267 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -46.794 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: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -579.186452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537739 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.459 local terms energy: -152.021281 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -45.753 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -579.720164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289235 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -152.323 Base-Backbone interact. energy: -1.273 local terms energy: -153.699127 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -558.279976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007352 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.694 local terms energy: -162.668585 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -530.927281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078287 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.112 local terms energy: -152.427526 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -40.314 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -483.026178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.026178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.710715 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.324 local terms energy: -133.952568 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -456.113858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.113858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.915274 (E_RNA) where: Base-Base interactions energy: -332.747 where: short stacking energy: -130.229 Base-Backbone interact. energy: 0.295 local terms energy: -126.463674 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -35.024 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -430.093018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.093018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125326 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -106.231 Base-Backbone interact. energy: 0.663 local terms energy: -118.115052 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -432.256676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.256676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.889284 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.283 local terms energy: -145.743606 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -597.563536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313971 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -158.221 Base-Backbone interact. energy: -1.468 local terms energy: -166.165081 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -590.821586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127741 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -162.817 Base-Backbone interact. energy: -1.681 local terms energy: -152.381022 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.509202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947381 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -154.564 Base-Backbone interact. energy: -1.094 local terms energy: -158.226734 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -560.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965569 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -148.030 Base-Backbone interact. energy: 2.335 local terms energy: -159.473370 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -559.452413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652679 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -158.341 Base-Backbone interact. energy: -1.262 local terms energy: -150.540278 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -511.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232482 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.594 local terms energy: -147.647487 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -42.095 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -478.193905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.193905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.758606 (E_RNA) where: Base-Base interactions energy: -345.692 where: short stacking energy: -129.073 Base-Backbone interact. energy: 1.281 local terms energy: -134.347658 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -471.142157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.142157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.322115 (E_RNA) where: Base-Base interactions energy: -330.257 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.030 local terms energy: -144.034840 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.879 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -425.523822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.523822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.507867 (E_RNA) where: Base-Base interactions energy: -282.839 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.949 local terms energy: -147.719614 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -398.594912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.070224 (E_RNA) where: Base-Base interactions energy: -287.622 where: short stacking energy: -105.654 Base-Backbone interact. energy: 1.611 local terms energy: -116.059262 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -23.697 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.724038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349549 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -161.197 Base-Backbone interact. energy: 1.285 local terms energy: -160.179933 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -592.466011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393131 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -159.202 Base-Backbone interact. energy: 2.622 local terms energy: -166.542692 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -578.820609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320448 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.800 local terms energy: -143.351193 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -549.615676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771584 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.746 local terms energy: -151.328939 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -545.745306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168088 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -150.073 Base-Backbone interact. energy: -1.103 local terms energy: -147.007153 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -507.480088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751564 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.633 local terms energy: -142.610354 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -473.199087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441638 (E_RNA) where: Base-Base interactions energy: -333.527 where: short stacking energy: -124.780 Base-Backbone interact. energy: -1.068 local terms energy: -140.847156 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -455.382376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.382376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.935797 (E_RNA) where: Base-Base interactions energy: -333.413 where: short stacking energy: -122.612 Base-Backbone interact. energy: 0.833 local terms energy: -123.356010 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -446.838515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.838515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.239725 (E_RNA) where: Base-Base interactions energy: -322.977 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.812 local terms energy: -123.450747 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -419.450270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.450270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.034830 (E_RNA) where: Base-Base interactions energy: -313.855 where: short stacking energy: -102.840 Base-Backbone interact. energy: 0.156 local terms energy: -106.336109 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -600.777310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831576 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -156.800 Base-Backbone interact. energy: -2.040 local terms energy: -161.803399 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -587.923593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732167 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.330 local terms energy: -155.118519 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -555.959985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676632 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -149.511 Base-Backbone interact. energy: -2.124 local terms energy: -157.386776 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.736860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754857 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -144.467 Base-Backbone interact. energy: 1.386 local terms energy: -158.400320 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -563.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297211 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.633 local terms energy: -152.880460 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -496.847326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.847326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.222903 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.351 local terms energy: -138.724277 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -474.383390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.383390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.688974 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -134.002 Base-Backbone interact. energy: 0.032 local terms energy: -131.632126 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -445.831397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.831397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.156419 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -118.420 Base-Backbone interact. energy: 1.593 local terms energy: -128.264202 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -464.571405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.571405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.082467 (E_RNA) where: Base-Base interactions energy: -324.664 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.916 local terms energy: -139.502854 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -421.021248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.021248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.111061 (E_RNA) where: Base-Base interactions energy: -317.676 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.074 local terms energy: -104.360927 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -597.185293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005849 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.475 local terms energy: -166.467104 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -580.896751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631612 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -153.845 Base-Backbone interact. energy: 1.029 local terms energy: -150.907904 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -578.322517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477417 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.984 local terms energy: -148.433387 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -43.300 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -576.117141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928025 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -157.894 Base-Backbone interact. energy: 4.703 local terms energy: -151.833410 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -576.186931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586393 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -158.058 Base-Backbone interact. energy: -1.040 local terms energy: -145.212571 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 1.399 (S_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: 245 Temperature: 1.150000 Total energy: -502.174056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.174056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523049 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.005 local terms energy: -143.958360 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -30.136 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -504.642478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786227 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -139.641 Base-Backbone interact. energy: -1.232 local terms energy: -147.862905 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -467.922616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.922616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.775456 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.679 local terms energy: -143.686520 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -33.862 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -470.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.916318 (E_RNA) where: Base-Base interactions energy: -352.542 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.082 local terms energy: -118.292473 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -437.509909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.509909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.034293 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -129.527 Base-Backbone interact. energy: 1.770 local terms energy: -119.684154 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.188465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833099 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -159.952 Base-Backbone interact. energy: -1.535 local terms energy: -161.796278 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -609.703858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391929 (E_RNA) where: Base-Base interactions energy: -445.281 where: short stacking energy: -157.682 Base-Backbone interact. energy: 0.126 local terms energy: -165.236567 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457290 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -156.148 Base-Backbone interact. energy: -1.596 local terms energy: -149.097985 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -566.299373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241368 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.931 local terms energy: -147.715705 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -568.921928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139673 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.845 local terms energy: -150.015962 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -482.420573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.420573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843473 (E_RNA) where: Base-Base interactions energy: -354.202 where: short stacking energy: -137.329 Base-Backbone interact. energy: 1.021 local terms energy: -130.662641 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -31.091 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -508.009050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794722 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.800 local terms energy: -129.983989 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -470.671146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.671146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.462950 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.028 local terms energy: -129.405555 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -23.651 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -453.369323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754424 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.393 local terms energy: -121.577686 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -447.847938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.847938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.899733 (E_RNA) where: Base-Base interactions energy: -316.551 where: short stacking energy: -118.642 Base-Backbone interact. energy: -1.361 local terms energy: -130.987444 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -26.147 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -605.150016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520502 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -153.004 Base-Backbone interact. energy: -1.271 local terms energy: -168.408272 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -46.871 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -586.304127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.304127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231957 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.623 local terms energy: -147.489753 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.928 (S_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: 247 Temperature: 1.000000 Total energy: -583.821849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744345 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -156.502 Base-Backbone interact. energy: -2.334 local terms energy: -145.487105 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -567.981793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426556 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -156.296 Base-Backbone interact. energy: 0.107 local terms energy: -152.771261 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -565.685138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783476 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -159.115 Base-Backbone interact. energy: -1.333 local terms energy: -162.616839 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -47.411 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -527.263855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178565 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.227 local terms energy: -140.806645 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -474.068029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.068029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.508432 (E_RNA) where: Base-Base interactions energy: -358.570 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.593 local terms energy: -115.345441 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -480.588962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.002980 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.902 local terms energy: -142.827483 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -31.170 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -449.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.709371 (E_RNA) where: Base-Base interactions energy: -312.782 where: short stacking energy: -112.307 Base-Backbone interact. energy: -1.373 local terms energy: -135.555237 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -435.326417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.326417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.004495 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.884 local terms energy: -105.748563 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -592.511329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375741 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.330 local terms energy: -163.555785 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -47.746 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196884 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -157.151 Base-Backbone interact. energy: -1.403 local terms energy: -159.165221 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -583.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577826 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.236 local terms energy: -168.530819 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -579.291915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569889 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.114 local terms energy: -152.613588 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -564.455443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597308 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -149.113 Base-Backbone interact. energy: 1.479 local terms energy: -142.282221 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.701 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -536.552422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.552422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.330825 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -140.458 Base-Backbone interact. energy: -1.757 local terms energy: -143.773126 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -46.535 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -463.537391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829599 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.372 local terms energy: -140.552485 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -36.342 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -456.068043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894074 (E_RNA) where: Base-Base interactions energy: -335.194 where: short stacking energy: -121.708 Base-Backbone interact. energy: 0.994 local terms energy: -123.694713 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -437.596506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.596506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.134237 (E_RNA) where: Base-Base interactions energy: -321.749 where: short stacking energy: -114.373 Base-Backbone interact. energy: 1.160 local terms energy: -119.545262 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -29.451 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -426.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.898391 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.495 local terms energy: -113.294924 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -23.388 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.391064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165092 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -155.953 Base-Backbone interact. energy: -1.123 local terms energy: -175.222821 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -590.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146396 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -162.353 Base-Backbone interact. energy: 1.633 local terms energy: -159.508944 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -590.005548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491674 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.679 local terms energy: -169.594690 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -45.923 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -564.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480475 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.365 local terms energy: -157.980151 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -571.110369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921467 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -153.201 Base-Backbone interact. energy: 3.237 local terms energy: -149.415273 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -474.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.579665 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -137.753 Base-Backbone interact. energy: 1.164 local terms energy: -151.356538 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 5.362 (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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -496.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832402 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -142.381 Base-Backbone interact. energy: 0.415 local terms energy: -131.306132 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -464.330037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081159 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -122.820 Base-Backbone interact. energy: 3.124 local terms energy: -131.097416 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -439.160499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.380230 (E_RNA) where: Base-Base interactions energy: -322.790 where: short stacking energy: -118.888 Base-Backbone interact. energy: 0.467 local terms energy: -117.057203 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -427.109421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.109421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.886709 (E_RNA) where: Base-Base interactions energy: -301.667 where: short stacking energy: -112.060 Base-Backbone interact. energy: -1.652 local terms energy: -124.568236 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -604.700029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092742 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -161.726 Base-Backbone interact. energy: -1.638 local terms energy: -161.548599 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -597.171789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239069 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -158.501 Base-Backbone interact. energy: 0.445 local terms energy: -158.615290 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -587.132276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710586 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.852 local terms energy: -167.327942 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -564.734204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923781 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -158.982 Base-Backbone interact. energy: -1.286 local terms energy: -153.839344 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -563.563717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165650 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -150.234 Base-Backbone interact. energy: 2.646 local terms energy: -151.431299 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -453.759270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.759270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.415118 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.599 local terms energy: -127.739651 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -529.134981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747917 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -142.329 Base-Backbone interact. energy: -1.611 local terms energy: -139.999876 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -479.313806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.313806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877762 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.775 local terms energy: -125.657853 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -433.919520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.919520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.933429 (E_RNA) where: Base-Base interactions energy: -313.750 where: short stacking energy: -108.617 Base-Backbone interact. energy: 0.262 local terms energy: -124.444959 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -411.291223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.291223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.531341 (E_RNA) where: Base-Base interactions energy: -294.123 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.900 local terms energy: -117.508295 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -22.050 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -597.081186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257853 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -153.742 Base-Backbone interact. energy: -1.171 local terms energy: -159.706307 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -45.786 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -592.440633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498520 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.834 local terms energy: -166.674580 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -571.417654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119489 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -149.360 Base-Backbone interact. energy: -1.227 local terms energy: -147.980520 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -562.361864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371262 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -151.994 Base-Backbone interact. energy: 5.370 local terms energy: -155.181036 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.507749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914445 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.602 local terms energy: -148.279234 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -520.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.222130 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -135.025 Base-Backbone interact. energy: -1.686 local terms energy: -141.518710 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -458.727599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.727599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.677236 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.572 local terms energy: -133.029517 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -466.544079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.544079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.919998 (E_RNA) where: Base-Base interactions energy: -331.867 where: short stacking energy: -121.149 Base-Backbone interact. energy: -1.360 local terms energy: -133.693775 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -399.023202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.523392 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -106.687 Base-Backbone interact. energy: 0.155 local terms energy: -117.524367 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 8.500 (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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -400.517815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.517815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628290 (E_RNA) where: Base-Base interactions energy: -291.372 where: short stacking energy: -110.445 Base-Backbone interact. energy: 1.530 local terms energy: -112.786666 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -16.197 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -593.205398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635384 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -159.596 Base-Backbone interact. energy: -1.334 local terms energy: -154.478474 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -585.552974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061003 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -145.958 Base-Backbone interact. energy: -1.822 local terms energy: -163.491857 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -48.247 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -573.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024979 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -152.806 Base-Backbone interact. energy: 3.105 local terms energy: -163.782118 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -45.117 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -565.840473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638446 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -148.184 Base-Backbone interact. energy: -1.667 local terms energy: -149.112739 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -42.771 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -528.865164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.865164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776990 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -148.906 Base-Backbone interact. energy: -1.238 local terms energy: -144.604179 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -542.649044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.649044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526119 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -135.384 Base-Backbone interact. energy: -1.074 local terms energy: -146.296175 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -491.834240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.834240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.502802 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.713 local terms energy: -128.123759 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -472.506429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.506429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.148147 (E_RNA) where: Base-Base interactions energy: -330.976 where: short stacking energy: -133.762 Base-Backbone interact. energy: -1.007 local terms energy: -141.165293 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -431.006969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.006969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.047133 (E_RNA) where: Base-Base interactions energy: -312.297 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.297 local terms energy: -120.452865 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -27.195 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -375.497362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.497362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.929595 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.076 local terms energy: -124.715017 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -16.241 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -595.160373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673899 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.923 local terms energy: -157.011534 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -590.309733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481522 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.927 local terms energy: -158.387339 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -571.835064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303614 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -157.622 Base-Backbone interact. energy: 3.867 local terms energy: -151.574302 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -555.013407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957263 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.619 local terms energy: -154.470695 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -552.864999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.864999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084663 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -142.633 Base-Backbone interact. energy: -1.629 local terms energy: -147.351633 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -43.831 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -516.647275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.647275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853013 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -138.501 Base-Backbone interact. energy: 2.481 local terms energy: -147.257289 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.206 (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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -526.993528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054297 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.641 local terms energy: -143.376461 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -428.848361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.057915 (E_RNA) where: Base-Base interactions energy: -305.399 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.362 local terms energy: -123.297128 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -401.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.988341 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -109.447 Base-Backbone interact. energy: 0.030 local terms energy: -108.090470 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -381.804948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.263976 (E_RNA) where: Base-Base interactions energy: -275.056 where: short stacking energy: -109.291 Base-Backbone interact. energy: 1.359 local terms energy: -111.566201 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.695 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.975828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635068 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -157.502 Base-Backbone interact. energy: -1.040 local terms energy: -160.201831 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -585.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447416 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -153.635 Base-Backbone interact. energy: -1.014 local terms energy: -165.680918 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -571.148831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978607 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -157.013 Base-Backbone interact. energy: -1.714 local terms energy: -163.269272 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -575.709839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492016 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -161.225 Base-Backbone interact. energy: 4.118 local terms energy: -157.233388 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -551.344905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.344905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.368660 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -148.765 Base-Backbone interact. energy: -1.079 local terms energy: -150.870757 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -496.073162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461948 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -135.603 Base-Backbone interact. energy: 3.443 local terms energy: -134.693586 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -530.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.151964 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -137.895 Base-Backbone interact. energy: -1.268 local terms energy: -147.064493 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -38.674 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -450.466624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019947 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.134 local terms energy: -133.614649 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -420.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.853530 (E_RNA) where: Base-Base interactions energy: -298.249 where: short stacking energy: -109.137 Base-Backbone interact. energy: -0.225 local terms energy: -123.379744 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -427.780852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.780852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.350867 (E_RNA) where: Base-Base interactions energy: -328.632 where: short stacking energy: -121.442 Base-Backbone interact. energy: 0.371 local terms energy: -106.089987 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -593.417665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370576 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.620 local terms energy: -152.328302 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -577.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063979 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.250 local terms energy: -158.414254 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -47.112 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -558.019198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469812 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.652 local terms energy: -155.561136 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -41.576 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.487111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369061 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -149.718 Base-Backbone interact. energy: 0.196 local terms energy: -164.554843 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -566.888894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936270 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -161.462 Base-Backbone interact. energy: 1.718 local terms energy: -149.796741 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.047 (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: 255 Temperature: 1.150000 Total energy: -514.811698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.340566 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -129.153 Base-Backbone interact. energy: -1.131 local terms energy: -139.002195 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -494.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.470580 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.144 local terms energy: -138.848268 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -431.474377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.474377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.577072 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.976 local terms energy: -141.797466 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -450.346662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.346662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.599455 (E_RNA) where: Base-Base interactions energy: -312.564 where: short stacking energy: -130.021 Base-Backbone interact. energy: 5.581 local terms energy: -143.616488 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -433.921693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.921693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.454563 (E_RNA) where: Base-Base interactions energy: -311.457 where: short stacking energy: -110.837 Base-Backbone interact. energy: 0.121 local terms energy: -126.118489 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 3.533 (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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -595.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117555 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -158.199 Base-Backbone interact. energy: -1.159 local terms energy: -154.582630 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -44.696 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -579.163124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327896 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -153.719 Base-Backbone interact. energy: -3.573 local terms energy: -162.029705 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -44.714 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: -570.456276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722145 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -153.309 Base-Backbone interact. energy: -1.079 local terms energy: -154.048387 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -545.643456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461166 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.973 local terms energy: -150.164329 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -39.248 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390898 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -161.949 Base-Backbone interact. energy: 4.381 local terms energy: -162.157729 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -520.719698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495262 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -137.898 Base-Backbone interact. energy: -1.587 local terms energy: -155.088304 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -40.712 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -490.053345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.053345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.265910 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.425 local terms energy: -141.175157 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -430.641160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.641160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.185360 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.666 local terms energy: -127.173716 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -451.437206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.046435 (E_RNA) where: Base-Base interactions energy: -322.971 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.202 local terms energy: -128.872957 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -387.192112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184384 (E_RNA) where: Base-Base interactions energy: -271.170 where: short stacking energy: -98.834 Base-Backbone interact. energy: 1.130 local terms energy: -119.144155 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 1.992 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -591.756002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.625352 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -149.406 Base-Backbone interact. energy: 1.634 local terms energy: -162.353857 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -596.510248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345825 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -164.933 Base-Backbone interact. energy: -1.894 local terms energy: -174.663242 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -568.870901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194412 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.807 local terms energy: -148.979299 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -555.629987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.319414 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -145.085 Base-Backbone interact. energy: 1.421 local terms energy: -149.432342 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -553.825472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462177 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -148.833 Base-Backbone interact. energy: 2.751 local terms energy: -148.267435 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -511.878735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.878735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425101 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -145.561 Base-Backbone interact. energy: -3.904 local terms energy: -123.135051 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -546.245723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596246 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -150.170 Base-Backbone interact. energy: -1.788 local terms energy: -144.879482 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -45.919 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: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -459.648713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.648713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.287936 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -137.423 Base-Backbone interact. energy: 1.096 local terms energy: -138.128278 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -420.256880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.256880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.349045 (E_RNA) where: Base-Base interactions energy: -322.802 where: short stacking energy: -128.124 Base-Backbone interact. energy: 1.721 local terms energy: -101.268147 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -427.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.675693 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -117.999 Base-Backbone interact. energy: 1.465 local terms energy: -112.536809 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.277972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732453 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -156.682 Base-Backbone interact. energy: -1.409 local terms energy: -171.099329 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -44.582 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -585.609498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987998 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.263 local terms energy: -162.468746 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.534 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -571.977301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726599 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -164.187 Base-Backbone interact. energy: -1.169 local terms energy: -146.128904 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -552.005971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873460 (E_RNA) where: Base-Base interactions energy: -400.458 where: short stacking energy: -144.525 Base-Backbone interact. energy: -1.072 local terms energy: -151.343465 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -43.586 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -513.841884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.818412 (E_RNA) where: Base-Base interactions energy: -371.360 where: short stacking energy: -139.501 Base-Backbone interact. energy: 0.628 local terms energy: -144.086459 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -545.404175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065586 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -141.981 Base-Backbone interact. energy: 3.479 local terms energy: -167.328155 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -530.713445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591562 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -139.489 Base-Backbone interact. energy: -1.019 local terms energy: -145.186548 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -465.498330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.498330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.314098 (E_RNA) where: Base-Base interactions energy: -320.020 where: short stacking energy: -136.022 Base-Backbone interact. energy: 0.600 local terms energy: -146.893690 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -448.917355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.917355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.270586 (E_RNA) where: Base-Base interactions energy: -320.497 where: short stacking energy: -123.235 Base-Backbone interact. energy: 0.481 local terms energy: -130.254837 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -23.993 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -416.120415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.120415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.868156 (E_RNA) where: Base-Base interactions energy: -293.202 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.377 local terms energy: -125.289333 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -25.542 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.489679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575378 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -159.409 Base-Backbone interact. energy: -1.874 local terms energy: -177.386389 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -48.834 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -590.638194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020527 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.298 local terms energy: -158.324205 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -44.858 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -563.038365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592985 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -144.723 Base-Backbone interact. energy: -2.164 local terms energy: -156.205032 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -564.971109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490458 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -154.489 Base-Backbone interact. energy: -1.765 local terms energy: -144.183474 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -484.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893140 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -135.834 Base-Backbone interact. energy: 1.456 local terms energy: -131.282778 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -31.450 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -540.334309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822669 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -146.866 Base-Backbone interact. energy: 4.430 local terms energy: -131.060516 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -40.561 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -497.128131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.494085 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -137.382 Base-Backbone interact. energy: -1.962 local terms energy: -144.010164 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -38.317 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -428.563947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.563947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.996000 (E_RNA) where: Base-Base interactions energy: -308.605 where: short stacking energy: -113.548 Base-Backbone interact. energy: 0.988 local terms energy: -125.378478 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -448.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.144663 (E_RNA) where: Base-Base interactions energy: -315.302 where: short stacking energy: -133.653 Base-Backbone interact. energy: 1.315 local terms energy: -134.157709 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -447.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.278736 (E_RNA) where: Base-Base interactions energy: -314.114 where: short stacking energy: -111.230 Base-Backbone interact. energy: 6.558 local terms energy: -141.722837 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -27.222 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.240926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.240926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281444 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.990 local terms energy: -179.412421 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -595.251094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237671 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -157.664 Base-Backbone interact. energy: -2.099 local terms energy: -162.849419 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -43.835 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -558.899913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223433 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -141.621 Base-Backbone interact. energy: -1.124 local terms energy: -161.244800 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -555.121483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402501 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.767 local terms energy: -160.147113 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -555.596975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394691 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -153.837 Base-Backbone interact. energy: 6.124 local terms energy: -161.247912 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -488.140738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.140738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046691 (E_RNA) where: Base-Base interactions energy: -354.163 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.538 local terms energy: -134.346147 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -481.813630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.813630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.986295 (E_RNA) where: Base-Base interactions energy: -342.342 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.475 local terms energy: -139.168336 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -403.946977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.946977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.468948 (E_RNA) where: Base-Base interactions energy: -293.625 where: short stacking energy: -116.504 Base-Backbone interact. energy: 1.363 local terms energy: -112.206242 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -430.853079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.853079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.722379 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -116.387 Base-Backbone interact. energy: 4.545 local terms energy: -126.740013 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -428.107547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.107547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.779228 (E_RNA) where: Base-Base interactions energy: -305.383 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.951 local terms energy: -123.445167 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -26.033 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -591.968678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591092 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -160.119 Base-Backbone interact. energy: -1.567 local terms energy: -155.736727 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -590.886979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820503 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -159.764 Base-Backbone interact. energy: -1.147 local terms energy: -161.345540 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -572.153741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.199388 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -162.508 Base-Backbone interact. energy: 0.219 local terms energy: -154.529479 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.046 (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: 261 Temperature: 1.050000 Total energy: -548.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058127 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -157.875 Base-Backbone interact. energy: -1.822 local terms energy: -133.223870 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.068 (S_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: 261 Temperature: 1.100000 Total energy: -558.726117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.450823 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -156.179 Base-Backbone interact. energy: 1.276 local terms energy: -153.920945 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.531 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -491.660044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.660044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.467742 (E_RNA) where: Base-Base interactions energy: -354.866 where: short stacking energy: -121.590 Base-Backbone interact. energy: 0.516 local terms energy: -138.117404 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -461.674213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.920188 (E_RNA) where: Base-Base interactions energy: -339.913 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.830 local terms energy: -122.177373 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -424.855871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.855871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.360685 (E_RNA) where: Base-Base interactions energy: -302.717 where: short stacking energy: -105.104 Base-Backbone interact. energy: 0.454 local terms energy: -126.098500 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -416.906723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.906723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.840198 (E_RNA) where: Base-Base interactions energy: -296.137 where: short stacking energy: -112.854 Base-Backbone interact. energy: 1.029 local terms energy: -123.732546 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -410.127242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.127242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.394661 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.690 local terms energy: -132.021007 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -31.323 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -598.054080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956924 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -157.249 Base-Backbone interact. energy: -1.114 local terms energy: -156.326466 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -588.489384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752647 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -162.070 Base-Backbone interact. energy: -1.225 local terms energy: -163.126348 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.129 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -566.214275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789249 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -156.924 Base-Backbone interact. energy: -1.373 local terms energy: -161.897501 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -548.534633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052350 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.892 local terms energy: -142.048374 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -560.587183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.587183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665518 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -156.692 Base-Backbone interact. energy: 4.082 local terms energy: -150.590222 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -478.817072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.817072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.888014 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -129.547 Base-Backbone interact. energy: 4.674 local terms energy: -133.524393 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -473.016974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.868079 (E_RNA) where: Base-Base interactions energy: -324.208 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.453 local terms energy: -149.207505 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -422.064775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.064775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.147766 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.498 local terms energy: -133.742839 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -29.015 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -414.639545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.639545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.827763 (E_RNA) where: Base-Base interactions energy: -291.234 where: short stacking energy: -118.546 Base-Backbone interact. energy: 0.186 local terms energy: -124.780463 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -30.154 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -443.962002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.381211 (E_RNA) where: Base-Base interactions energy: -311.586 where: short stacking energy: -114.787 Base-Backbone interact. energy: -1.195 local terms energy: -131.600112 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -599.105372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.573117 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.537 local terms energy: -173.794005 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.631 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -584.889415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806236 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -147.953 Base-Backbone interact. energy: -1.408 local terms energy: -158.927789 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -582.245711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930363 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -157.005 Base-Backbone interact. energy: -1.362 local terms energy: -159.198126 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -556.819648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200326 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -152.947 Base-Backbone interact. energy: 0.620 local terms energy: -149.820009 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -544.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.746854 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.885 local terms energy: -149.199909 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -494.685386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.685386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.127718 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.676 local terms energy: -130.289801 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -32.342 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -474.704265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100322 (E_RNA) where: Base-Base interactions energy: -346.053 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.726 local terms energy: -128.320867 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -446.684557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536131 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.358 local terms energy: -144.740180 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -434.919770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.919770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.571734 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.689 local terms energy: -132.423537 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -443.189857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.799861 (E_RNA) where: Base-Base interactions energy: -325.821 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.806 local terms energy: -117.172939 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -27.250 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -597.249292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179326 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.589 local terms energy: -158.053715 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -590.921616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038419 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -157.181 Base-Backbone interact. energy: -1.156 local terms energy: -147.471066 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -569.576400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805664 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -148.234 Base-Backbone interact. energy: -1.003 local terms energy: -166.906431 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -559.970923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956761 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -148.396 Base-Backbone interact. energy: 3.097 local terms energy: -152.262808 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -43.279 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -525.901499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.901499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282636 (E_RNA) where: Base-Base interactions energy: -374.913 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.802 local terms energy: -151.567780 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -43.284 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -498.773425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.427863 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -136.487 Base-Backbone interact. energy: 0.660 local terms energy: -129.111717 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -483.515650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382187 (E_RNA) where: Base-Base interactions energy: -350.285 where: short stacking energy: -133.188 Base-Backbone interact. energy: -1.126 local terms energy: -132.970783 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -446.230041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.382606 (E_RNA) where: Base-Base interactions energy: -320.283 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.382 local terms energy: -125.718196 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -422.735036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.735036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.653196 (E_RNA) where: Base-Base interactions energy: -304.070 where: short stacking energy: -112.904 Base-Backbone interact. energy: 0.664 local terms energy: -120.247194 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -25.318 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -457.734940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.734940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.461833 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.992 local terms energy: -126.453173 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -26.995 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -594.782483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435303 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -155.356 Base-Backbone interact. energy: -1.851 local terms energy: -167.450536 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -585.932268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861164 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -157.752 Base-Backbone interact. energy: -1.330 local terms energy: -168.304895 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -589.110796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309944 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -148.526 Base-Backbone interact. energy: -1.192 local terms energy: -162.541643 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -562.968152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286758 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -151.780 Base-Backbone interact. energy: 2.464 local terms energy: -157.189200 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -542.284117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547692 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -141.541 Base-Backbone interact. energy: -1.131 local terms energy: -149.524655 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -513.548043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092923 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -145.347 Base-Backbone interact. energy: 0.603 local terms energy: -136.089443 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -485.218132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.218132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891390 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.990 local terms energy: -127.530253 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.146 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -397.048193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.048193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.462221 (E_RNA) where: Base-Base interactions energy: -281.868 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.541 local terms energy: -119.052775 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 4.414 (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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -430.920646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.920646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.065610 (E_RNA) where: Base-Base interactions energy: -302.206 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.824 local terms energy: -130.036323 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -29.901 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -434.418386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.418386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.735292 (E_RNA) where: Base-Base interactions energy: -316.185 where: short stacking energy: -126.394 Base-Backbone interact. energy: 0.336 local terms energy: -120.886456 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -582.621517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917161 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -157.711 Base-Backbone interact. energy: -1.030 local terms energy: -167.233708 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -592.218855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761179 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -157.369 Base-Backbone interact. energy: -1.231 local terms energy: -172.599179 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -572.624693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758179 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -164.409 Base-Backbone interact. energy: 0.521 local terms energy: -155.259246 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.048027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707999 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.882 local terms energy: -156.872719 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -512.658778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.658778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384631 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.558 local terms energy: -146.792080 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -493.631139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.631139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.094343 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -123.567 Base-Backbone interact. energy: -0.545 local terms energy: -133.763071 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -486.038181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454482 (E_RNA) where: Base-Base interactions energy: -350.691 where: short stacking energy: -120.753 Base-Backbone interact. energy: 0.256 local terms energy: -137.020171 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -422.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.594746 (E_RNA) where: Base-Base interactions energy: -297.273 where: short stacking energy: -107.664 Base-Backbone interact. energy: -0.689 local terms energy: -125.633737 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -24.168 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -444.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.304621 (E_RNA) where: Base-Base interactions energy: -322.950 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.886 local terms energy: -122.468058 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -26.051 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -419.997616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.997616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487209 (E_RNA) where: Base-Base interactions energy: -291.657 where: short stacking energy: -110.951 Base-Backbone interact. energy: 0.442 local terms energy: -130.271653 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -30.549 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -592.128354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321721 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -161.454 Base-Backbone interact. energy: 0.500 local terms energy: -170.976667 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.193 (S_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: 267 Temperature: 0.950000 Total energy: -589.627781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684884 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -160.059 Base-Backbone interact. energy: 4.387 local terms energy: -166.158242 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.774 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -580.597907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002251 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -154.392 Base-Backbone interact. energy: 0.052 local terms energy: -153.766626 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -572.330299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134641 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -153.484 Base-Backbone interact. energy: 0.414 local terms energy: -153.309445 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.465 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -525.235589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204016 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -145.723 Base-Backbone interact. energy: -2.149 local terms energy: -144.183866 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -33.563 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -488.767520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.767520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.955567 (E_RNA) where: Base-Base interactions energy: -356.652 where: short stacking energy: -129.451 Base-Backbone interact. energy: -1.054 local terms energy: -132.249623 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -502.818937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.818937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736393 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -141.570 Base-Backbone interact. energy: -2.238 local terms energy: -127.763532 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -464.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.492878 (E_RNA) where: Base-Base interactions energy: -343.802 where: short stacking energy: -115.818 Base-Backbone interact. energy: 2.315 local terms energy: -124.005902 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -424.330950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.247064 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -114.540 Base-Backbone interact. energy: 2.839 local terms energy: -101.581700 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -408.512830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.512830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.714251 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -115.332 Base-Backbone interact. energy: -1.093 local terms energy: -123.952034 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.495 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -587.258982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780543 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -155.499 Base-Backbone interact. energy: -1.110 local terms energy: -168.373503 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -578.717697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724374 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -161.222 Base-Backbone interact. energy: 2.677 local terms energy: -174.521199 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -583.407495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653823 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.927 local terms energy: -157.792626 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -566.445476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703658 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -149.980 Base-Backbone interact. energy: 1.360 local terms energy: -153.992108 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.941 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -510.208763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.776381 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -138.352 Base-Backbone interact. energy: 0.378 local terms energy: -149.050145 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -34.156 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -502.091815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.091815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482057 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.494 local terms energy: -138.969186 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -490.319225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.319225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672217 (E_RNA) where: Base-Base interactions energy: -352.885 where: short stacking energy: -136.908 Base-Backbone interact. energy: -1.900 local terms energy: -135.887387 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -465.472404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.472404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.733625 (E_RNA) where: Base-Base interactions energy: -336.173 where: short stacking energy: -138.280 Base-Backbone interact. energy: -2.717 local terms energy: -127.843686 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -426.461753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.461753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.151199 (E_RNA) where: Base-Base interactions energy: -298.061 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.301 local terms energy: -131.789475 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -387.275868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.302881 (E_RNA) where: Base-Base interactions energy: -279.069 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.847 local terms energy: -110.387501 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 3.027 (S_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: 269 Temperature: 0.900000 Total energy: -583.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606887 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.491 local terms energy: -169.772864 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -579.766244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017697 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.063 local terms energy: -154.016016 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -570.418769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210772 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -158.757 Base-Backbone interact. energy: 3.174 local terms energy: -162.697273 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -565.085855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440230 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -155.306 Base-Backbone interact. energy: -1.633 local terms energy: -151.926344 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.456 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -516.245070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.245070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816029 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -142.799 Base-Backbone interact. energy: 2.830 local terms energy: -147.378421 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -519.528033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679565 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -144.684 Base-Backbone interact. energy: -1.435 local terms energy: -142.042069 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -40.706 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -495.113743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487269 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.945 local terms energy: -144.926910 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -474.594405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.594405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.180481 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -127.994 Base-Backbone interact. energy: -1.481 local terms energy: -129.896891 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -27.885 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -442.017464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.737793 (E_RNA) where: Base-Base interactions energy: -298.652 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.228 local terms energy: -148.858727 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -32.457 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -390.488943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.488943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169631 (E_RNA) where: Base-Base interactions energy: -264.172 where: short stacking energy: -111.142 Base-Backbone interact. energy: 2.907 local terms energy: -132.904854 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -28.052 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -587.864363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427043 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -147.077 Base-Backbone interact. energy: 0.307 local terms energy: -158.351398 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -43.699 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -589.609370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541974 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -162.872 Base-Backbone interact. energy: -1.885 local terms energy: -159.469065 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -571.549171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477880 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -164.170 Base-Backbone interact. energy: 2.584 local terms energy: -158.712369 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -563.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592927 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.762 local terms energy: -143.549624 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -42.006 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -530.929390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218876 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -144.536 Base-Backbone interact. energy: 0.402 local terms energy: -151.463927 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -513.097682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007779 (E_RNA) where: Base-Base interactions energy: -379.143 where: short stacking energy: -145.294 Base-Backbone interact. energy: -1.710 local terms energy: -134.154532 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -37.403 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -475.137141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.543757 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -126.688 Base-Backbone interact. energy: 0.775 local terms energy: -140.732762 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -463.335463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.335463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.741259 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -127.129 Base-Backbone interact. energy: 2.197 local terms energy: -118.592957 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -393.041959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.041959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.344425 (E_RNA) where: Base-Base interactions energy: -280.504 where: short stacking energy: -106.054 Base-Backbone interact. energy: 0.003 local terms energy: -114.843480 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -25.936 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -434.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594615 (E_RNA) where: Base-Base interactions energy: -300.405 where: short stacking energy: -124.355 Base-Backbone interact. energy: 1.003 local terms energy: -135.192761 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.412 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -597.871005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646368 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -157.787 Base-Backbone interact. energy: -1.522 local terms energy: -163.915480 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -45.602 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -580.419097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844230 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -172.536 Base-Backbone interact. energy: 5.231 local terms energy: -155.758184 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -49.430 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -580.820738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783573 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.606 local terms energy: -161.622746 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.959 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -568.041729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595730 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -142.566 Base-Backbone interact. energy: -1.179 local terms energy: -159.522049 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -548.896232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335939 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -144.663 Base-Backbone interact. energy: -1.107 local terms energy: -148.146146 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -500.842962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808643 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.421 local terms energy: -129.335128 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -33.711 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -459.963180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.963180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.477875 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -128.132 Base-Backbone interact. energy: 0.485 local terms energy: -135.246209 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -421.930037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.438736 (E_RNA) where: Base-Base interactions energy: -292.911 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.546 local terms energy: -133.982015 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -439.549575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.549575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.208796 (E_RNA) where: Base-Base interactions energy: -326.855 where: short stacking energy: -129.580 Base-Backbone interact. energy: -1.177 local terms energy: -112.177088 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -423.936713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.936713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.427882 (E_RNA) where: Base-Base interactions energy: -309.975 where: short stacking energy: -132.985 Base-Backbone interact. energy: 0.627 local terms energy: -115.079974 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.372353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.372353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839847 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -168.841 Base-Backbone interact. energy: -1.046 local terms energy: -169.251045 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.005 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -582.202579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607838 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -160.358 Base-Backbone interact. energy: 3.495 local terms energy: -169.116768 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.761 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -566.747458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579293 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -143.954 Base-Backbone interact. energy: -1.898 local terms energy: -155.781832 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.974 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -569.883176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588745 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.472 local terms energy: -164.066888 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -552.105762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.818851 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -146.025 Base-Backbone interact. energy: -1.365 local terms energy: -146.974808 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -515.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928666 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -136.050 Base-Backbone interact. energy: -1.046 local terms energy: -139.298679 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -36.565 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -516.089344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375147 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.439 local terms energy: -148.426019 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -430.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.514860 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -124.349 Base-Backbone interact. energy: 0.694 local terms energy: -107.568156 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 4.643 (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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -445.112977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.175416 (E_RNA) where: Base-Base interactions energy: -312.776 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.024 local terms energy: -132.375367 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -451.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353012 (E_RNA) where: Base-Base interactions energy: -335.353 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.613 local terms energy: -116.387696 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.962441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.878061 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.322 local terms energy: -166.798737 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -578.350946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795997 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -163.232 Base-Backbone interact. energy: 3.034 local terms energy: -167.669443 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -576.951316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695764 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -160.713 Base-Backbone interact. energy: -1.422 local terms energy: -157.446289 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -43.263 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -567.585403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447768 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.539 local terms energy: -154.322988 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -545.499608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526749 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -154.878 Base-Backbone interact. energy: 2.615 local terms energy: -151.822296 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -47.115 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -529.256695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140669 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -134.575 Base-Backbone interact. energy: 0.374 local terms energy: -143.886352 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -34.920 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -484.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254956 (E_RNA) where: Base-Base interactions energy: -351.613 where: short stacking energy: -139.311 Base-Backbone interact. energy: 0.883 local terms energy: -134.525041 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -29.470 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -467.264999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.561190 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -126.394 Base-Backbone interact. energy: -1.321 local terms energy: -155.895997 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -415.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.783937 (E_RNA) where: Base-Base interactions energy: -293.450 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.400 local terms energy: -126.933493 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. 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: -449.792747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.792747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.553524 (E_RNA) where: Base-Base interactions energy: -325.870 where: short stacking energy: -120.987 Base-Backbone interact. energy: 1.380 local terms energy: -128.063862 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -591.942861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632495 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -156.973 Base-Backbone interact. energy: 0.824 local terms energy: -166.212321 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -580.724713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706739 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -170.427 Base-Backbone interact. energy: 2.670 local terms energy: -163.066660 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -566.946896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542018 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -154.334 Base-Backbone interact. energy: -1.196 local terms energy: -152.450042 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -45.390 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -563.655813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442113 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -149.199 Base-Backbone interact. energy: 0.642 local terms energy: -165.122809 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -561.700215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221236 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -152.218 Base-Backbone interact. energy: -1.028 local terms energy: -161.889881 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -544.300373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615331 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -152.490 Base-Backbone interact. energy: 1.296 local terms energy: -146.245439 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -464.024991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.024991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.917567 (E_RNA) where: Base-Base interactions energy: -327.562 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.738 local terms energy: -136.617345 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -486.905716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391489 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.954 local terms energy: -133.871871 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -442.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.144843 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -123.654 Base-Backbone interact. energy: 0.295 local terms energy: -123.015475 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -402.369750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.369750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820185 (E_RNA) where: Base-Base interactions energy: -284.272 where: short stacking energy: -104.769 Base-Backbone interact. energy: 2.028 local terms energy: -121.576646 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -591.495367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.495367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183846 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.351 local terms energy: -156.055092 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -602.491689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.491689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343440 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -155.549 Base-Backbone interact. energy: 1.638 local terms energy: -170.510357 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.010402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318098 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -147.983 Base-Backbone interact. energy: 3.697 local terms energy: -171.744952 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -576.070909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484584 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -157.598 Base-Backbone interact. energy: -1.480 local terms energy: -157.692897 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -535.156716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986959 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.429 local terms energy: -148.668352 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -535.972189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.648651 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -138.193 Base-Backbone interact. energy: -1.381 local terms energy: -156.987873 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -477.849905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.849905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.353987 (E_RNA) where: Base-Base interactions energy: -337.907 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.774 local terms energy: -139.672630 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -473.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281169 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -128.329 Base-Backbone interact. energy: 3.394 local terms energy: -133.904969 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -454.849744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.849744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.559948 (E_RNA) where: Base-Base interactions energy: -331.379 where: short stacking energy: -118.563 Base-Backbone interact. energy: 1.446 local terms energy: -126.626128 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -26.952 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -406.816311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.816311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.878030 (E_RNA) where: Base-Base interactions energy: -311.476 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.970 local terms energy: -100.432326 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.931094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817672 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.509 local terms energy: -156.372903 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -590.125314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551603 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.047 local terms energy: -150.912436 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -41.267 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.401337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839257 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.818 local terms energy: -170.869430 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -573.840993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920422 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -155.274 Base-Backbone interact. energy: 2.943 local terms energy: -164.829859 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -559.391746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661741 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -153.557 Base-Backbone interact. energy: -1.219 local terms energy: -154.317719 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -517.790212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909888 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.894 local terms energy: -134.263659 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.011 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -499.298020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.298020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.132134 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -139.364 Base-Backbone interact. energy: 1.742 local terms energy: -128.344946 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -452.757115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.757115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.489032 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.989 local terms energy: -138.262844 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -474.106203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.106203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.574697 (E_RNA) where: Base-Base interactions energy: -336.319 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.329 local terms energy: -137.926414 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -421.561452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.561452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.181859 (E_RNA) where: Base-Base interactions energy: -303.990 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.975 local terms energy: -119.216836 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -25.440 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -593.813762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674121 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -153.920 Base-Backbone interact. energy: -2.141 local terms energy: -158.873748 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -45.569 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: 277 Temperature: 0.950000 Total energy: -593.726141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940411 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -162.206 Base-Backbone interact. energy: -1.217 local terms energy: -164.141935 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.000 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -575.040339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.040339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204899 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -155.984 Base-Backbone interact. energy: -1.358 local terms energy: -154.817222 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.927 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -572.874066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443284 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -155.017 Base-Backbone interact. energy: 2.357 local terms energy: -159.792611 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -521.164405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.164405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.753427 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.194 local terms energy: -138.130936 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -38.102 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -518.559364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.559364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997485 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -145.291 Base-Backbone interact. energy: -1.079 local terms energy: -129.916939 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -508.491682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716635 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -137.589 Base-Backbone interact. energy: -1.176 local terms energy: -146.469641 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -37.976 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: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -485.398300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.208966 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -133.349 Base-Backbone interact. energy: 1.018 local terms energy: -133.079857 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -439.400681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.400681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.284379 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.145 local terms energy: -137.439170 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -35.571 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -401.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566925 (E_RNA) where: Base-Base interactions energy: -305.775 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.876 local terms energy: -94.915369 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.610025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859102 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -163.675 Base-Backbone interact. energy: -1.901 local terms energy: -166.943540 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -598.630361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142135 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -149.559 Base-Backbone interact. energy: -1.070 local terms energy: -159.572051 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -572.775071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982638 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -138.608 Base-Backbone interact. energy: 2.679 local terms energy: -168.287989 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -560.407510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944905 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.984 local terms energy: -157.194259 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -528.832515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234414 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.175 local terms energy: -145.968484 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -517.286590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115697 (E_RNA) where: Base-Base interactions energy: -371.858 where: short stacking energy: -144.805 Base-Backbone interact. energy: 1.974 local terms energy: -149.231721 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -492.446132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.446132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545003 (E_RNA) where: Base-Base interactions energy: -366.672 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.325 local terms energy: -126.548754 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -500.913616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.309077 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.633 local terms energy: -133.475765 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -423.307043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.307043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.234821 (E_RNA) where: Base-Base interactions energy: -299.254 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.647 local terms energy: -125.334111 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 1.928 (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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -439.770135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.770135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128289 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.506 local terms energy: -130.497557 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -585.834098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502820 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -163.157 Base-Backbone interact. energy: -1.292 local terms energy: -160.708468 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.492 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.508037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586597 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -163.958 Base-Backbone interact. energy: 2.753 local terms energy: -167.217172 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.827 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -583.092233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504456 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.360 local terms energy: -159.095075 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -571.315713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081248 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.764 local terms energy: -162.444556 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -43.235 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -549.349774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899617 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -146.508 Base-Backbone interact. energy: -1.374 local terms energy: -151.876777 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -488.378334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.759699 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.727 local terms energy: -150.251929 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -486.648584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.479276 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.778 local terms energy: -137.899361 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -31.500 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -470.313383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.313383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.648558 (E_RNA) where: Base-Base interactions energy: -333.861 where: short stacking energy: -124.810 Base-Backbone interact. energy: -1.272 local terms energy: -136.516024 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -433.192463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.192463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.859365 (E_RNA) where: Base-Base interactions energy: -319.513 where: short stacking energy: -116.269 Base-Backbone interact. energy: 2.857 local terms energy: -118.203550 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -28.209 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -423.874995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.874995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616402 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.499 local terms energy: -124.537766 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.461437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303624 (E_RNA) where: Base-Base interactions energy: -447.242 where: short stacking energy: -165.287 Base-Backbone interact. energy: 4.350 local terms energy: -154.411836 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -588.255847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828743 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.686 local terms energy: -161.502804 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -575.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854672 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.656 local terms energy: -159.256648 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -566.306639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.306639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606218 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -154.997 Base-Backbone interact. energy: -1.127 local terms energy: -154.876192 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -539.869636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.869636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484394 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -139.702 Base-Backbone interact. energy: -1.574 local terms energy: -162.217905 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -509.346790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.346790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.207379 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.121 local terms energy: -143.625310 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -456.005511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.005511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.401839 (E_RNA) where: Base-Base interactions energy: -334.383 where: short stacking energy: -131.090 Base-Backbone interact. energy: 3.034 local terms energy: -125.051961 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -480.560584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.560584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.184603 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -134.959 Base-Backbone interact. energy: -1.092 local terms energy: -141.130609 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -30.852 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -436.425768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.425768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.616189 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.475 local terms energy: -122.486140 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -415.909856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.909856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.836425 (E_RNA) where: Base-Base interactions energy: -290.013 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.706 local terms energy: -127.117253 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -27.210 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -605.450154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029127 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -162.994 Base-Backbone interact. energy: 4.110 local terms energy: -169.416113 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -589.870545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999450 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -165.167 Base-Backbone interact. energy: -2.008 local terms energy: -163.492896 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.804 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: 281 Temperature: 1.000000 Total energy: -568.813206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368040 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -161.961 Base-Backbone interact. energy: -1.133 local terms energy: -156.713221 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.215 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -567.375523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660959 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.222 local terms energy: -153.081278 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -550.462462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.462462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859277 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -149.838 Base-Backbone interact. energy: 0.367 local terms energy: -156.466123 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -42.735 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -503.181463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.277290 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -135.066 Base-Backbone interact. energy: 2.470 local terms energy: -153.668162 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -468.267194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.766581 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -116.123 Base-Backbone interact. energy: -1.413 local terms energy: -131.085723 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -34.834 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -496.233802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.297858 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.489 local terms energy: -140.055593 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -33.898 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -455.028769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.143182 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.414 local terms energy: -122.936391 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.114 (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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -385.918224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.918224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772092 (E_RNA) where: Base-Base interactions energy: -262.633 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.606 local terms energy: -129.533135 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -584.165367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021315 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -157.029 Base-Backbone interact. energy: -1.733 local terms energy: -162.145963 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.816406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505047 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -162.628 Base-Backbone interact. energy: 2.771 local terms energy: -171.156828 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -581.423170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065843 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -154.839 Base-Backbone interact. energy: -1.069 local terms energy: -158.119886 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -559.368170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848932 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -156.748 Base-Backbone interact. energy: -2.565 local terms energy: -142.897566 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -539.659394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197075 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.399 local terms energy: -166.901355 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -484.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.289644 (E_RNA) where: Base-Base interactions energy: -344.654 where: short stacking energy: -123.955 Base-Backbone interact. energy: 0.255 local terms energy: -140.890007 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -480.680447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.680447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.069654 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -133.569 Base-Backbone interact. energy: -1.370 local terms energy: -115.819700 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -26.811 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -468.207162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.207162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.382735 (E_RNA) where: Base-Base interactions energy: -329.569 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.319 local terms energy: -138.494285 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -441.532478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.532478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.629748 (E_RNA) where: Base-Base interactions energy: -313.358 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.045 local terms energy: -128.226631 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -410.417163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.417163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.367827 (E_RNA) where: Base-Base interactions energy: -290.242 where: short stacking energy: -101.314 Base-Backbone interact. energy: -1.221 local terms energy: -122.904924 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 3.951 (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: 283 Temperature: 0.900000 Total energy: -583.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154761 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -154.023 Base-Backbone interact. energy: -1.642 local terms energy: -161.720239 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.762 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -583.637558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739364 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -148.844 Base-Backbone interact. energy: -1.981 local terms energy: -172.590440 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.040188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822746 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -173.021 Base-Backbone interact. energy: 2.653 local terms energy: -158.954578 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.573348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340712 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -136.468 Base-Backbone interact. energy: -1.565 local terms energy: -160.855235 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -549.438633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008937 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -147.613 Base-Backbone interact. energy: 0.666 local terms energy: -139.755297 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -495.063962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.063962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658869 (E_RNA) where: Base-Base interactions energy: -377.863 where: short stacking energy: -129.331 Base-Backbone interact. energy: 3.374 local terms energy: -122.169831 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -31.671 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -475.245406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.245406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.518895 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -124.441 Base-Backbone interact. energy: -2.101 local terms energy: -123.383045 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -464.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.510406 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.345 local terms energy: -135.752591 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -428.802255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.533412 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -128.824 Base-Backbone interact. energy: 0.223 local terms energy: -120.399379 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -417.251270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.251270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.498682 (E_RNA) where: Base-Base interactions energy: -308.055 where: short stacking energy: -113.206 Base-Backbone interact. energy: 1.156 local terms energy: -115.599413 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 5.247 (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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -589.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425003 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.950 local terms energy: -164.066141 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -45.996 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -576.689225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047093 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -145.891 Base-Backbone interact. energy: -1.150 local terms energy: -166.440502 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -584.542924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160743 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -163.152 Base-Backbone interact. energy: 4.651 local terms energy: -167.789712 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -547.798404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306824 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.608 local terms energy: -155.156784 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -551.155305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.155305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779253 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -140.507 Base-Backbone interact. energy: -2.268 local terms energy: -148.291720 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -45.973 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -500.889405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.855719 (E_RNA) where: Base-Base interactions energy: -346.809 where: short stacking energy: -129.583 Base-Backbone interact. energy: 0.406 local terms energy: -155.452849 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -35.760 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -483.691706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962238 (E_RNA) where: Base-Base interactions energy: -357.970 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.247 local terms energy: -125.745665 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -464.977435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.217661 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.529 local terms energy: -131.181529 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -443.474644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.099995 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -128.197 Base-Backbone interact. energy: 0.804 local terms energy: -116.127122 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -416.097121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.097121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.813808 (E_RNA) where: Base-Base interactions energy: -289.921 where: short stacking energy: -108.911 Base-Backbone interact. energy: -1.400 local terms energy: -129.492583 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -586.897952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302474 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -167.758 Base-Backbone interact. energy: -1.268 local terms energy: -159.234399 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -588.328770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498683 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -159.787 Base-Backbone interact. energy: -1.040 local terms energy: -156.724605 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.012 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.630302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068925 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -162.829 Base-Backbone interact. energy: 4.036 local terms energy: -164.384227 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.606 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -547.348070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.348070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966218 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -136.263 Base-Backbone interact. energy: -1.354 local terms energy: -162.641430 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -526.874358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.874358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.402064 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -136.216 Base-Backbone interact. energy: -1.638 local terms energy: -152.485958 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -495.412237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.412237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.956401 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -144.050 Base-Backbone interact. energy: 4.018 local terms energy: -138.264345 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -493.042573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.759340 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.060 local terms energy: -120.706692 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -29.914 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -449.410237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.376313 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.640 local terms energy: -117.039193 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -455.893594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856260 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.523 local terms energy: -145.475304 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.070 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -421.212974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.212974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.962307 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -119.214 Base-Backbone interact. energy: -1.378 local terms energy: -127.275025 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 7.749 (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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -589.268725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829366 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -153.385 Base-Backbone interact. energy: -1.443 local terms energy: -160.798272 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -582.708429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370682 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.473 local terms energy: -161.907422 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -577.825914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033499 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -164.764 Base-Backbone interact. energy: 3.041 local terms energy: -156.610310 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -46.313 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -549.310066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406201 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -145.817 Base-Backbone interact. energy: -1.336 local terms energy: -132.679378 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -530.415749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960863 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.654 local terms energy: -144.616623 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -501.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.189525 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.241 local terms energy: -146.335777 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -487.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562702 (E_RNA) where: Base-Base interactions energy: -356.113 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.680 local terms energy: -132.769190 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -34.253 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -468.282392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.282392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.199005 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.929 local terms energy: -136.120027 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -445.550766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.795060 (E_RNA) where: Base-Base interactions energy: -323.995 where: short stacking energy: -117.460 Base-Backbone interact. energy: 0.053 local terms energy: -124.853102 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -446.600750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.600750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.500511 (E_RNA) where: Base-Base interactions energy: -310.688 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.644 local terms energy: -136.168229 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -30.544 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -602.041432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648333 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.692 local terms energy: -165.850807 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -46.534 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.837184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241680 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -156.183 Base-Backbone interact. energy: 3.113 local terms energy: -161.541641 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -42.117 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -576.919379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796240 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.699 local terms energy: -156.328753 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -552.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025625 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -148.937 Base-Backbone interact. energy: -1.120 local terms energy: -148.270738 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -530.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.888557 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.660 local terms energy: -151.277456 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -494.277225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.277225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689081 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -138.986 Base-Backbone interact. energy: -1.145 local terms energy: -134.132576 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -482.942625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206124 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -129.748 Base-Backbone interact. energy: -1.448 local terms energy: -141.195691 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -28.785 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -481.638914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.034874 (E_RNA) where: Base-Base interactions energy: -349.685 where: short stacking energy: -127.757 Base-Backbone interact. energy: -1.194 local terms energy: -131.155239 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -442.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.851174 (E_RNA) where: Base-Base interactions energy: -336.116 where: short stacking energy: -121.129 Base-Backbone interact. energy: 0.547 local terms energy: -111.282245 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -427.031680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.031680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.795184 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -115.583 Base-Backbone interact. energy: -1.005 local terms energy: -120.669943 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -592.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694626 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -154.854 Base-Backbone interact. energy: -1.055 local terms energy: -160.024483 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 1.210 (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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -592.941187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872021 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -163.417 Base-Backbone interact. energy: 2.884 local terms energy: -161.858209 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -45.312 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -559.017232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.017232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.277146 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -143.067 Base-Backbone interact. energy: -1.247 local terms energy: -152.915925 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -554.655112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187250 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.016 local terms energy: -156.139537 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -542.170583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.886946 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -152.911 Base-Backbone interact. energy: -1.100 local terms energy: -145.950905 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -499.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433027 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.578 local terms energy: -141.953704 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -494.164985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.164985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.462341 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -140.824 Base-Backbone interact. energy: 0.865 local terms energy: -141.791142 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -439.901272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.901272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768763 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.045 local terms energy: -130.468917 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -29.319 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -449.766568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.766568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327392 (E_RNA) where: Base-Base interactions energy: -317.971 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.344 local terms energy: -132.012997 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -438.935081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.935081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.312166 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -108.196 Base-Backbone interact. energy: -1.555 local terms energy: -120.152187 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -594.967542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334136 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.190 local terms energy: -172.094253 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -595.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271220 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -167.169 Base-Backbone interact. energy: 2.686 local terms energy: -168.950622 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -53.299 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -553.691606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944146 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.906 local terms energy: -150.394543 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -568.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867613 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.941 local terms energy: -152.929635 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -562.295034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613144 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -136.874 Base-Backbone interact. energy: -1.639 local terms energy: -151.541924 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -481.092576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.092576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.559722 (E_RNA) where: Base-Base interactions energy: -349.146 where: short stacking energy: -128.619 Base-Backbone interact. energy: 1.104 local terms energy: -134.518119 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -36.399 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -487.179017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.522504 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.565 local terms energy: -148.086102 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -437.350962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.350962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738602 (E_RNA) where: Base-Base interactions energy: -309.095 where: short stacking energy: -117.679 Base-Backbone interact. energy: -1.746 local terms energy: -126.897675 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -448.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.487878 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.218 local terms energy: -134.182160 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -463.488310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.488310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.608881 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -125.793 Base-Backbone interact. energy: 2.227 local terms energy: -128.226740 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -610.475261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.632937 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -164.997 Base-Backbone interact. energy: 3.087 local terms energy: -181.392469 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -588.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945884 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -165.208 Base-Backbone interact. energy: 3.221 local terms energy: -161.739917 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -47.526 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -550.296974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.940468 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -144.821 Base-Backbone interact. energy: -1.187 local terms energy: -138.072079 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -40.735 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: 290 Temperature: 1.050000 Total energy: -551.933711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724150 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -150.148 Base-Backbone interact. energy: -1.411 local terms energy: -145.948514 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -489.395189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.395189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634516 (E_RNA) where: Base-Base interactions energy: -338.725 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.509 local terms energy: -151.400170 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -527.948257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.948257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792977 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -141.128 Base-Backbone interact. energy: -1.088 local terms energy: -146.657511 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -457.774690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.384372 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -133.179 Base-Backbone interact. energy: -1.841 local terms energy: -123.666366 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -28.238 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: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -464.675375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.675375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097684 (E_RNA) where: Base-Base interactions energy: -349.579 where: short stacking energy: -123.166 Base-Backbone interact. energy: -1.026 local terms energy: -114.492661 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -447.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.684012 (E_RNA) where: Base-Base interactions energy: -315.013 where: short stacking energy: -132.831 Base-Backbone interact. energy: -1.121 local terms energy: -132.549809 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -426.438458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.438458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.148111 (E_RNA) where: Base-Base interactions energy: -296.542 where: short stacking energy: -111.190 Base-Backbone interact. energy: -1.109 local terms energy: -131.497069 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.365516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557862 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -163.548 Base-Backbone interact. energy: 3.951 local terms energy: -171.036528 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.199 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -589.071512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233647 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -162.030 Base-Backbone interact. energy: 3.327 local terms energy: -172.842949 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -47.919 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -543.586314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.586314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158167 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.401 local terms energy: -149.106101 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -555.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979812 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -153.423 Base-Backbone interact. energy: -1.513 local terms energy: -149.993659 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -494.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723190 (E_RNA) where: Base-Base interactions energy: -365.308 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.436 local terms energy: -128.978879 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -532.064765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291047 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.932 local terms energy: -154.704805 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -458.886288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.886288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.651558 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -133.644 Base-Backbone interact. energy: 1.971 local terms energy: -136.082056 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -460.470887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.917584 (E_RNA) where: Base-Base interactions energy: -319.985 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.457 local terms energy: -140.475787 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -453.875367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.875367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186517 (E_RNA) where: Base-Base interactions energy: -327.107 where: short stacking energy: -121.473 Base-Backbone interact. energy: 2.377 local terms energy: -129.456345 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -429.954910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.954910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.137446 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.699 local terms energy: -122.227454 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -27.544 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.461910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450596 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -171.531 Base-Backbone interact. energy: 3.520 local terms energy: -175.157580 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -587.779953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.928243 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -156.566 Base-Backbone interact. energy: -1.945 local terms energy: -159.209246 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -47.597 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -549.534251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468446 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -145.953 Base-Backbone interact. energy: 0.052 local terms energy: -152.696317 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -556.403949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.459230 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -148.899 Base-Backbone interact. energy: -1.015 local terms energy: -144.740525 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -536.669635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.669635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962297 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.189 local terms energy: -138.395717 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -43.016 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -479.378092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.378092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705354 (E_RNA) where: Base-Base interactions energy: -346.174 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.534 local terms energy: -135.997286 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 3.327 (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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -465.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.045172 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.119 local terms energy: -132.983672 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -457.189507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.189507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.444122 (E_RNA) where: Base-Base interactions energy: -336.985 where: short stacking energy: -121.815 Base-Backbone interact. energy: -1.202 local terms energy: -119.257027 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -426.854917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.854917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.131111 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -120.923 Base-Backbone interact. energy: -1.053 local terms energy: -119.793964 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -24.617 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -429.729182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.729182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.948152 (E_RNA) where: Base-Base interactions energy: -304.496 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.779 local terms energy: -125.672836 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -600.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903172 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -161.487 Base-Backbone interact. energy: 5.329 local terms energy: -173.262244 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -590.191440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422892 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -156.152 Base-Backbone interact. energy: 0.227 local terms energy: -163.393428 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -550.665259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186725 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -150.019 Base-Backbone interact. energy: -1.337 local terms energy: -147.673314 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -553.516641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111509 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -156.248 Base-Backbone interact. energy: 2.855 local terms energy: -159.732323 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -551.769846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259314 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -154.804 Base-Backbone interact. energy: -2.701 local terms energy: -154.383259 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -480.358977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.358977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447548 (E_RNA) where: Base-Base interactions energy: -330.911 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.976 local terms energy: -148.560990 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.089 (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: 293 Temperature: 1.200000 Total energy: -486.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.561374 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -125.421 Base-Backbone interact. energy: -1.311 local terms energy: -135.881254 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -31.848 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -494.543997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322701 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.678 local terms energy: -130.907325 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -426.521312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.521312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.891903 (E_RNA) where: Base-Base interactions energy: -313.332 where: short stacking energy: -119.111 Base-Backbone interact. energy: -1.098 local terms energy: -115.461894 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -401.552302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.552302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.499508 (E_RNA) where: Base-Base interactions energy: -271.565 where: short stacking energy: -104.120 Base-Backbone interact. energy: -1.014 local terms energy: -131.921016 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -25.218 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -598.942435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136342 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -162.159 Base-Backbone interact. energy: -1.922 local terms energy: -172.962679 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -589.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356569 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -168.130 Base-Backbone interact. energy: 3.296 local terms energy: -157.220777 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -553.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965102 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.639 local terms energy: -142.486135 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -574.230766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104147 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -152.067 Base-Backbone interact. energy: -1.801 local terms energy: -168.134357 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.074 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -539.174858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886852 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -152.779 Base-Backbone interact. energy: 0.571 local terms energy: -141.973662 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -37.749 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -480.767440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.767440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021595 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.288 local terms energy: -150.409170 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -479.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182219 (E_RNA) where: Base-Base interactions energy: -356.419 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.686 local terms energy: -123.077657 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.438 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -502.624956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.624956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516645 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -133.920 Base-Backbone interact. energy: -1.149 local terms energy: -131.577203 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -477.622922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960579 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -125.998 Base-Backbone interact. energy: 0.123 local terms energy: -125.570215 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -36.276 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -420.929923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.929923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.926802 (E_RNA) where: Base-Base interactions energy: -314.025 where: short stacking energy: -110.387 Base-Backbone interact. energy: 0.801 local terms energy: -109.703231 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -25.118 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -592.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805855 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.265 local terms energy: -172.139524 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -581.410444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942196 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -154.335 Base-Backbone interact. energy: 5.418 local terms energy: -165.387867 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -48.638 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -563.480467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910728 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.600 local terms energy: -166.336890 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -563.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.403178 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.503 local terms energy: -151.042700 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -546.016572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826428 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -136.290 Base-Backbone interact. energy: 2.064 local terms energy: -161.061630 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -494.543196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037408 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -145.148 Base-Backbone interact. energy: 0.286 local terms energy: -151.530131 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -470.038105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.038105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.682255 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -135.622 Base-Backbone interact. energy: -1.980 local terms energy: -141.052593 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -32.290 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -500.454528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.454528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405846 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -134.472 Base-Backbone interact. energy: -1.224 local terms energy: -129.130894 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -432.929927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.929927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.743259 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -113.320 Base-Backbone interact. energy: 1.317 local terms energy: -130.488750 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -417.470117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.470117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.293626 (E_RNA) where: Base-Base interactions energy: -298.332 where: short stacking energy: -109.458 Base-Backbone interact. energy: -1.264 local terms energy: -119.697327 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -28.237 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -598.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167507 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -160.284 Base-Backbone interact. energy: 3.182 local terms energy: -160.270265 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -583.450776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954802 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -147.659 Base-Backbone interact. energy: 0.804 local terms energy: -170.306333 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -560.361037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614787 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -164.656 Base-Backbone interact. energy: -2.170 local terms energy: -157.677899 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -50.840 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -541.919707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260381 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -144.845 Base-Backbone interact. energy: -1.536 local terms energy: -151.314317 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -546.311465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621471 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.820 local terms energy: -146.217141 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -499.406124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472755 (E_RNA) where: Base-Base interactions energy: -351.682 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.539 local terms energy: -147.251076 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.067 (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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -501.665835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692931 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.075 local terms energy: -137.135561 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.027 (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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -458.435154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.435154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.391634 (E_RNA) where: Base-Base interactions energy: -327.235 where: short stacking energy: -126.034 Base-Backbone interact. energy: 0.349 local terms energy: -133.505750 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -34.573 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -449.624304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.624304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330057 (E_RNA) where: Base-Base interactions energy: -315.391 where: short stacking energy: -121.299 Base-Backbone interact. energy: 0.697 local terms energy: -136.635564 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -438.013708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.013708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.568023 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.960 local terms energy: -121.288756 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -27.112 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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -599.792722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.792722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152295 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -156.020 Base-Backbone interact. energy: 3.320 local terms energy: -176.000683 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -578.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076128 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -155.935 Base-Backbone interact. energy: -1.488 local terms energy: -171.537628 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -572.751713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050376 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -158.934 Base-Backbone interact. energy: -1.293 local terms energy: -159.170719 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -568.467935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.467935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564603 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -151.215 Base-Backbone interact. energy: -1.827 local terms energy: -157.591419 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.097 (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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -540.172946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.172946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073897 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -146.148 Base-Backbone interact. energy: -1.390 local terms energy: -157.528784 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -523.412251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.412251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.976481 (E_RNA) where: Base-Base interactions energy: -370.375 where: short stacking energy: -132.474 Base-Backbone interact. energy: -3.294 local terms energy: -150.307423 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -476.173573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231271 (E_RNA) where: Base-Base interactions energy: -340.891 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.430 local terms energy: -134.909348 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -481.965241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.965241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.435166 (E_RNA) where: Base-Base interactions energy: -340.522 where: short stacking energy: -134.167 Base-Backbone interact. energy: 0.415 local terms energy: -143.327776 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -32.660 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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -450.101691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.101691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958090 (E_RNA) where: Base-Base interactions energy: -326.864 where: short stacking energy: -120.934 Base-Backbone interact. energy: 2.628 local terms energy: -126.722486 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -440.786566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.256726 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.608 local terms energy: -123.524326 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -30.452 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -589.627681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147371 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -153.870 Base-Backbone interact. energy: -1.307 local terms energy: -164.129805 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -569.290046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089164 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -162.120 Base-Backbone interact. energy: 1.986 local terms energy: -161.503030 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -575.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252141 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -155.034 Base-Backbone interact. energy: -1.220 local terms energy: -168.708926 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -576.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110344 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -158.068 Base-Backbone interact. energy: -1.964 local terms energy: -161.462464 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -563.743381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406325 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -156.057 Base-Backbone interact. energy: 0.324 local terms energy: -153.612313 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -527.105569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074002 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -141.902 Base-Backbone interact. energy: -1.903 local terms energy: -146.930021 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -41.636 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -474.113950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.113950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747232 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.726 local terms energy: -141.796682 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -471.481435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.481435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.177896 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -130.594 Base-Backbone interact. energy: -1.068 local terms energy: -126.569379 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -29.690 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -457.134863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.134863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.812078 (E_RNA) where: Base-Base interactions energy: -327.311 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.497 local terms energy: -131.004607 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -28.538 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -442.231807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.231807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.295844 (E_RNA) where: Base-Base interactions energy: -312.563 where: short stacking energy: -127.444 Base-Backbone interact. energy: -0.151 local terms energy: -130.582231 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -589.792011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320381 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -160.334 Base-Backbone interact. energy: 0.208 local terms energy: -164.132834 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -586.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.211216 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -164.939 Base-Backbone interact. energy: -1.907 local terms energy: -165.797791 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -563.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265919 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.849 local terms energy: -148.631019 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -578.706671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677548 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.428 local terms energy: -159.465927 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -45.383 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -535.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783664 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -130.447 Base-Backbone interact. energy: 1.410 local terms energy: -145.993258 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -520.484705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.484705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.954954 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.231 local terms energy: -146.724483 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -40.796 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -472.435098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.435098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.589689 (E_RNA) where: Base-Base interactions energy: -328.807 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.506 local terms energy: -143.276179 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -463.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.446961 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -123.220 Base-Backbone interact. energy: -1.901 local terms energy: -129.480391 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -32.986 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -449.597365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.420313 (E_RNA) where: Base-Base interactions energy: -325.378 where: short stacking energy: -119.615 Base-Backbone interact. energy: -0.444 local terms energy: -124.597896 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -436.442513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.442513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.032612 (E_RNA) where: Base-Base interactions energy: -311.887 where: short stacking energy: -116.765 Base-Backbone interact. energy: -1.698 local terms energy: -123.447874 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -590.852528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.179494 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -163.515 Base-Backbone interact. energy: -2.141 local terms energy: -169.347021 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -578.360390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196473 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -161.279 Base-Backbone interact. energy: -1.068 local terms energy: -150.277469 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -580.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997629 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -159.894 Base-Backbone interact. energy: -1.481 local terms energy: -161.997268 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -546.095072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.095072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610165 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.945 local terms energy: -139.202782 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -546.616296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.873867 (E_RNA) where: Base-Base interactions energy: -390.943 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.492 local terms energy: -156.439098 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -42.047 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -510.800238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.244784 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -147.070 Base-Backbone interact. energy: -1.482 local terms energy: -137.819503 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -494.903639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.903639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991016 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -130.560 Base-Backbone interact. energy: -1.584 local terms energy: -141.670885 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -32.010 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -460.260250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.260250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.182800 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -139.287 Base-Backbone interact. energy: -1.080 local terms energy: -137.262163 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -435.960766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.960766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.830390 (E_RNA) where: Base-Base interactions energy: -312.295 where: short stacking energy: -117.334 Base-Backbone interact. energy: -0.666 local terms energy: -123.869395 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -423.151930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.962098 (E_RNA) where: Base-Base interactions energy: -302.276 where: short stacking energy: -115.436 Base-Backbone interact. energy: 2.548 local terms energy: -125.234166 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -23.698 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -589.657259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.657259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725059 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.572 local terms energy: -164.307080 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -587.303871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964297 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -164.841 Base-Backbone interact. energy: 2.555 local terms energy: -163.489831 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -562.840453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837237 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.165 local terms energy: -156.835949 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -560.637144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243924 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -149.032 Base-Backbone interact. energy: -1.248 local terms energy: -158.938529 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -542.581149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070812 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.848 local terms energy: -153.130887 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -515.635732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.635732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.908965 (E_RNA) where: Base-Base interactions energy: -370.338 where: short stacking energy: -147.558 Base-Backbone interact. energy: -1.153 local terms energy: -144.418547 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -496.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032912 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -138.453 Base-Backbone interact. energy: -1.460 local terms energy: -131.057473 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -33.859 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -468.275680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.275680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.511090 (E_RNA) where: Base-Base interactions energy: -324.293 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.618 local terms energy: -143.599926 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -443.272174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.272174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.724494 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -120.664 Base-Backbone interact. energy: -1.005 local terms energy: -122.781379 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -435.174972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.163042 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -127.578 Base-Backbone interact. energy: 0.190 local terms energy: -135.008606 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -599.149296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340873 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -155.914 Base-Backbone interact. energy: -1.270 local terms energy: -166.718424 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -44.387 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -581.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862252 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -151.407 Base-Backbone interact. energy: -2.193 local terms energy: -162.760476 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -571.350716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874063 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.718 local terms energy: -160.538854 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -550.032274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259866 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -157.310 Base-Backbone interact. energy: -2.021 local terms energy: -147.702930 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -556.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300310 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.399 local terms energy: -143.094876 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -44.869 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -506.298509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.298509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496402 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.673 local terms energy: -133.410895 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -454.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.597327 (E_RNA) where: Base-Base interactions energy: -308.723 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.311 local terms energy: -145.563146 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -462.341598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.341598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.248225 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -128.003 Base-Backbone interact. energy: 0.714 local terms energy: -135.483056 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -32.156 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -452.120308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.120308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.987627 (E_RNA) where: Base-Base interactions energy: -327.726 where: short stacking energy: -130.217 Base-Backbone interact. energy: -0.658 local terms energy: -126.604169 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -394.819773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.819773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.326930 (E_RNA) where: Base-Base interactions energy: -283.500 where: short stacking energy: -101.279 Base-Backbone interact. energy: 4.052 local terms energy: -116.878546 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -16.535 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -592.879945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.509341 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -157.702 Base-Backbone interact. energy: -1.541 local terms energy: -170.350717 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -569.417723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495637 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -152.461 Base-Backbone interact. energy: -1.148 local terms energy: -152.623743 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -573.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291841 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.886 local terms energy: -152.934173 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -571.004421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257989 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.761 local terms energy: -162.693874 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -549.162957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045080 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.710 local terms energy: -152.877671 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -481.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525690 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -141.457 Base-Backbone interact. energy: -1.646 local terms energy: -148.018225 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.042 (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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -502.837567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.100304 (E_RNA) where: Base-Base interactions energy: -363.599 where: short stacking energy: -134.665 Base-Backbone interact. energy: 0.057 local terms energy: -139.558726 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -457.041923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739501 (E_RNA) where: Base-Base interactions energy: -323.648 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.732 local terms energy: -135.359040 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -27.282 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -454.928483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.928483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810378 (E_RNA) where: Base-Base interactions energy: -311.208 where: short stacking energy: -114.916 Base-Backbone interact. energy: -2.742 local terms energy: -141.859932 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -404.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.859913 (E_RNA) where: Base-Base interactions energy: -273.472 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.211 local terms energy: -135.176854 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -27.051 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -598.982439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957114 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.814 local terms energy: -168.111143 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.525 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -587.573147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108454 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -157.981 Base-Backbone interact. energy: 0.125 local terms energy: -170.822044 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -571.068436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751284 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.966 local terms energy: -152.894696 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -554.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126569 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -156.163 Base-Backbone interact. energy: -1.637 local terms energy: -147.893738 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -547.042762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695891 (E_RNA) where: Base-Base interactions energy: -399.652 where: short stacking energy: -145.714 Base-Backbone interact. energy: -2.379 local terms energy: -145.665281 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -479.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.732577 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.415 local terms energy: -148.198076 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -503.637408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.637408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.081394 (E_RNA) where: Base-Base interactions energy: -358.855 where: short stacking energy: -142.798 Base-Backbone interact. energy: 1.086 local terms energy: -146.311958 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -461.856422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.856422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.987313 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.898 local terms energy: -133.639085 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -444.713305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.713305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.029674 (E_RNA) where: Base-Base interactions energy: -325.447 where: short stacking energy: -118.736 Base-Backbone interact. energy: 0.099 local terms energy: -119.681161 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -417.662549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.662549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.534751 (E_RNA) where: Base-Base interactions energy: -306.073 where: short stacking energy: -117.062 Base-Backbone interact. energy: 0.202 local terms energy: -115.662809 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -581.318828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698768 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -149.316 Base-Backbone interact. energy: -1.416 local terms energy: -160.824531 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -576.102769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897516 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.978 local terms energy: -155.781795 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -569.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963501 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -153.021 Base-Backbone interact. energy: -1.280 local terms energy: -162.464267 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -561.305636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374272 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -147.194 Base-Backbone interact. energy: -1.110 local terms energy: -149.840235 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -536.314744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.977269 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -153.817 Base-Backbone interact. energy: 0.131 local terms energy: -142.807089 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -519.964139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703377 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -139.107 Base-Backbone interact. energy: 1.401 local terms energy: -149.948824 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -449.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.582078 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -124.451 Base-Backbone interact. energy: 0.606 local terms energy: -136.204785 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.926 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -453.309456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.309456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.199264 (E_RNA) where: Base-Base interactions energy: -324.043 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.605 local terms energy: -129.551337 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -440.712131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.712131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.733751 (E_RNA) where: Base-Base interactions energy: -315.037 where: short stacking energy: -117.719 Base-Backbone interact. energy: 0.347 local terms energy: -128.043625 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -33.564 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -406.236889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.236889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.635828 (E_RNA) where: Base-Base interactions energy: -286.861 where: short stacking energy: -108.729 Base-Backbone interact. energy: 2.001 local terms energy: -123.775642 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -22.122 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.110720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585766 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -155.094 Base-Backbone interact. energy: -1.515 local terms energy: -173.681402 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -584.979833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319546 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -161.809 Base-Backbone interact. energy: -2.466 local terms energy: -160.270730 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -577.588180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443502 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -154.493 Base-Backbone interact. energy: 0.308 local terms energy: -172.315980 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -563.097565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514778 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -145.769 Base-Backbone interact. energy: -1.535 local terms energy: -148.605646 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -523.781143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.781143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.848024 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -147.769 Base-Backbone interact. energy: -1.146 local terms energy: -140.832664 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -526.421176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.421176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.807918 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -143.696 Base-Backbone interact. energy: -1.217 local terms energy: -151.700245 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -41.327 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -467.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.557939 (E_RNA) where: Base-Base interactions energy: -334.853 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.305 local terms energy: -133.400243 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -449.933414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.933414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.711865 (E_RNA) where: Base-Base interactions energy: -316.495 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.247 local terms energy: -133.969182 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -433.266540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.266540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.770544 (E_RNA) where: Base-Base interactions energy: -296.679 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.275 local terms energy: -136.816790 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -405.188635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.188635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.605603 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -113.903 Base-Backbone interact. energy: 3.323 local terms energy: -109.668195 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -590.867662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866077 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -160.846 Base-Backbone interact. energy: -2.770 local terms energy: -162.451836 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -575.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079550 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -155.450 Base-Backbone interact. energy: 1.244 local terms energy: -166.239264 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -43.633 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: 307 Temperature: 1.000000 Total energy: -585.289067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902488 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.401 local terms energy: -170.154234 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -555.109732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.656837 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -147.298 Base-Backbone interact. energy: -1.367 local terms energy: -156.112592 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -532.008819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.008819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745354 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -153.007 Base-Backbone interact. energy: -1.122 local terms energy: -150.697649 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -42.602 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -531.120512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916486 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -142.161 Base-Backbone interact. energy: 0.730 local terms energy: -141.722782 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -469.719508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.719508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.106451 (E_RNA) where: Base-Base interactions energy: -355.977 where: short stacking energy: -132.889 Base-Backbone interact. energy: 1.307 local terms energy: -115.437144 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -434.232768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.232768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.800357 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.836 local terms energy: -132.328732 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -31.616 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -429.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.243569 (E_RNA) where: Base-Base interactions energy: -289.688 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.216 local terms energy: -140.339490 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -426.299160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.299160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.736121 (E_RNA) where: Base-Base interactions energy: -317.009 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.779 local terms energy: -109.947511 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -20.133 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -588.559023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762501 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -149.094 Base-Backbone interact. energy: -1.779 local terms energy: -159.223606 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -587.882609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264194 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.762 local terms energy: -163.266580 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -587.153135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728373 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.961 local terms energy: -159.365674 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -552.220746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.426324 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -144.207 Base-Backbone interact. energy: -1.879 local terms energy: -150.798484 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -540.164571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482564 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -138.947 Base-Backbone interact. energy: -2.152 local terms energy: -150.175790 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -526.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598321 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -139.423 Base-Backbone interact. energy: -1.870 local terms energy: -138.670987 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -483.944660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.944660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.372931 (E_RNA) where: Base-Base interactions energy: -358.490 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.097 local terms energy: -125.785076 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -31.450 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -448.052765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.098470 (E_RNA) where: Base-Base interactions energy: -321.763 where: short stacking energy: -127.220 Base-Backbone interact. energy: 1.018 local terms energy: -128.353712 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -28.221 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -436.717088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.717088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.254182 (E_RNA) where: Base-Base interactions energy: -320.732 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.477 local terms energy: -117.045152 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -423.521866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.521866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.145641 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.307 local terms energy: -120.143826 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -587.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737194 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.713 local terms energy: -159.007236 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -579.661129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506185 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -163.878 Base-Backbone interact. energy: -1.428 local terms energy: -161.560598 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -557.468955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029089 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.418 local terms energy: -161.233796 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -553.875482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590552 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -140.611 Base-Backbone interact. energy: -2.714 local terms energy: -160.452807 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -551.646969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207280 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.907 local terms energy: -152.260377 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -540.540320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400835 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -142.460 Base-Backbone interact. energy: -2.178 local terms energy: -147.125817 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -486.072701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.477927 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.647 local terms energy: -133.140205 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -443.600021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.600021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.003336 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -124.643 Base-Backbone interact. energy: -3.153 local terms energy: -127.447153 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -33.168 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -439.215568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.215568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.656771 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.578 local terms energy: -127.679074 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -408.836189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.574192 (E_RNA) where: Base-Base interactions energy: -282.749 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.402 local terms energy: -130.423675 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -32.069 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -585.564154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212468 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -158.218 Base-Backbone interact. energy: -1.021 local terms energy: -165.130996 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -578.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513779 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.570 local terms energy: -153.069890 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -45.715 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -571.750099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256923 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.706 local terms energy: -158.944713 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -566.705447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305127 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -149.803 Base-Backbone interact. energy: -1.238 local terms energy: -156.561174 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -555.825030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.825030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353409 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -147.659 Base-Backbone interact. energy: 0.117 local terms energy: -153.854814 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -523.663584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463898 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -139.469 Base-Backbone interact. energy: -1.145 local terms energy: -140.688774 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -434.903810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.903810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.336530 (E_RNA) where: Base-Base interactions energy: -305.942 where: short stacking energy: -115.063 Base-Backbone interact. energy: -1.061 local terms energy: -129.334158 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -468.026788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.026788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.624499 (E_RNA) where: Base-Base interactions energy: -349.589 where: short stacking energy: -125.686 Base-Backbone interact. energy: 5.335 local terms energy: -125.370140 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -433.402047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.402047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.102139 (E_RNA) where: Base-Base interactions energy: -308.898 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.137 local terms energy: -125.066750 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -22.757 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -440.224257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.224257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965607 (E_RNA) where: Base-Base interactions energy: -328.247 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.486 local terms energy: -112.232902 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -581.926513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.926513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365649 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.592 local terms energy: -161.582141 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -584.048701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335401 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.935 local terms energy: -152.937551 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -568.123256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790155 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.858 local terms energy: -157.768001 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -554.721642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.721642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481295 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -149.252 Base-Backbone interact. energy: 2.420 local terms energy: -157.909678 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -548.311782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.944722 (E_RNA) where: Base-Base interactions energy: -395.195 where: short stacking energy: -145.971 Base-Backbone interact. energy: 3.200 local terms energy: -156.950458 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -515.681831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193018 (E_RNA) where: Base-Base interactions energy: -364.514 where: short stacking energy: -137.247 Base-Backbone interact. energy: -1.832 local terms energy: -149.846849 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -444.437106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.437106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.579555 (E_RNA) where: Base-Base interactions energy: -316.472 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.308 local terms energy: -128.798769 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -27.987 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: 311 Temperature: 1.250000 Total energy: -454.022941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.022941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.235382 (E_RNA) where: Base-Base interactions energy: -328.604 where: short stacking energy: -133.036 Base-Backbone interact. energy: 1.693 local terms energy: -129.324176 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -34.147 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -412.090845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.090845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.767882 (E_RNA) where: Base-Base interactions energy: -291.612 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.933 local terms energy: -125.223029 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -431.138012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.161677 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -126.076 Base-Backbone interact. energy: 1.814 local terms energy: -105.348916 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -594.129378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257611 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.199 local terms energy: -161.970405 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -581.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014048 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.523 local terms energy: -156.504142 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.470 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -573.834091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757979 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -149.215 Base-Backbone interact. energy: 0.835 local terms energy: -168.879885 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -557.685382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.108678 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -148.718 Base-Backbone interact. energy: -1.107 local terms energy: -151.425708 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -553.310405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.310405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.506133 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.197 local terms energy: -154.279679 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -520.275146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190567 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.817 local terms energy: -142.376879 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -465.074943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.074943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.033193 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -119.408 Base-Backbone interact. energy: -1.073 local terms energy: -134.979976 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -439.630360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.006982 (E_RNA) where: Base-Base interactions energy: -303.617 where: short stacking energy: -115.209 Base-Backbone interact. energy: 0.404 local terms energy: -137.793829 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -26.028 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -451.334328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.334328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.769268 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.758 local terms energy: -128.751651 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -410.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.519411 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.294 local terms energy: -103.662492 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -597.479996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695326 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.985 local terms energy: -166.516030 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -589.776444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053549 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -153.065 Base-Backbone interact. energy: -1.694 local terms energy: -165.756225 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -578.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632974 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.547 local terms energy: -159.357811 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.683 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -549.940012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011099 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -139.835 Base-Backbone interact. energy: 0.567 local terms energy: -141.418818 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -551.683983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.683983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242146 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.671 local terms energy: -157.130302 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -522.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953263 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.859 local terms energy: -152.147559 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -462.394293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.394293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.494460 (E_RNA) where: Base-Base interactions energy: -329.628 where: short stacking energy: -132.819 Base-Backbone interact. energy: -1.038 local terms energy: -133.828302 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -32.981 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -458.129581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.423681 (E_RNA) where: Base-Base interactions energy: -343.284 where: short stacking energy: -127.856 Base-Backbone interact. energy: 2.536 local terms energy: -117.675679 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -425.969096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.501703 (E_RNA) where: Base-Base interactions energy: -297.717 where: short stacking energy: -117.081 Base-Backbone interact. energy: -1.780 local terms energy: -130.003908 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 3.533 (S_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: 313 Temperature: 1.350000 Total energy: -456.969327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.969327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.077352 (E_RNA) where: Base-Base interactions energy: -319.810 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.207 local terms energy: -138.060134 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -32.809 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -592.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275572 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -159.331 Base-Backbone interact. energy: -1.012 local terms energy: -161.315728 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -585.144059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460844 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -161.288 Base-Backbone interact. energy: -1.145 local terms energy: -164.388785 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -45.751 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -569.568860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105958 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -152.846 Base-Backbone interact. energy: -2.377 local terms energy: -164.372943 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -558.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545652 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -144.577 Base-Backbone interact. energy: -1.863 local terms energy: -161.533550 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -539.722999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.371828 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -143.125 Base-Backbone interact. energy: -0.429 local terms energy: -147.825598 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -556.151333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383038 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.245 local terms energy: -143.763439 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -480.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868788 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -127.561 Base-Backbone interact. energy: -1.135 local terms energy: -133.519805 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -454.432668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.432668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.397007 (E_RNA) where: Base-Base interactions energy: -328.649 where: short stacking energy: -125.003 Base-Backbone interact. energy: -1.955 local terms energy: -124.793053 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -21.440 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -448.493957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.493957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.836295 (E_RNA) where: Base-Base interactions energy: -329.588 where: short stacking energy: -134.829 Base-Backbone interact. energy: 0.451 local terms energy: -119.699347 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -427.217174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.217174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.969898 (E_RNA) where: Base-Base interactions energy: -323.130 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.009 local terms energy: -105.830392 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -19.138 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.891916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653894 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.245 local terms energy: -168.816314 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -576.876022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624441 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -149.988 Base-Backbone interact. energy: -1.279 local terms energy: -161.662558 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -571.669022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833963 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -163.556 Base-Backbone interact. energy: -1.392 local terms energy: -150.596726 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -552.884150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095649 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.482 local terms energy: -155.183244 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -527.321955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856579 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -133.662 Base-Backbone interact. energy: 0.212 local terms energy: -152.845815 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -551.961825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.891911 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -143.912 Base-Backbone interact. energy: 0.255 local terms energy: -152.866263 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -456.455009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.455009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226825 (E_RNA) where: Base-Base interactions energy: -320.812 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.549 local terms energy: -136.865460 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -27.839 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -461.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.713414 (E_RNA) where: Base-Base interactions energy: -318.279 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.195 local terms energy: -143.239057 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -444.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.380259 (E_RNA) where: Base-Base interactions energy: -334.551 where: short stacking energy: -122.129 Base-Backbone interact. energy: -1.016 local terms energy: -109.813488 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -25.549 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -436.262433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.262433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.680878 (E_RNA) where: Base-Base interactions energy: -334.700 where: short stacking energy: -121.951 Base-Backbone interact. energy: 2.391 local terms energy: -104.371590 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -589.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569300 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -153.223 Base-Backbone interact. energy: -2.472 local terms energy: -159.694242 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -568.050525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301323 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.075 local terms energy: -149.309759 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -563.012637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.012637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248405 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -143.482 Base-Backbone interact. energy: 1.262 local terms energy: -153.416786 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -543.953600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452289 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.893 local terms energy: -149.916035 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -43.614 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -552.029090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406956 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -150.395 Base-Backbone interact. energy: 0.005 local terms energy: -169.722272 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.254 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -523.154832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.154832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620416 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -149.252 Base-Backbone interact. energy: -1.028 local terms energy: -149.996284 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -473.763102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.763102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.262301 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.311 local terms energy: -149.489157 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -34.477 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -483.638546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.638546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.466709 (E_RNA) where: Base-Base interactions energy: -340.391 where: short stacking energy: -127.061 Base-Backbone interact. energy: -0.851 local terms energy: -145.224419 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -421.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.402691 (E_RNA) where: Base-Base interactions energy: -328.978 where: short stacking energy: -121.361 Base-Backbone interact. energy: 0.135 local terms energy: -98.559693 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 5.515 (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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -448.459317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.293318 (E_RNA) where: Base-Base interactions energy: -317.374 where: short stacking energy: -120.010 Base-Backbone interact. energy: 1.755 local terms energy: -133.674552 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -591.096231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944887 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.657 local terms energy: -155.093459 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -44.230 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -579.963216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890760 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.832 local terms energy: -161.995921 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.928 (S_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: 317 Temperature: 1.000000 Total energy: -577.960539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146811 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.256 local terms energy: -166.004067 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -554.253218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070707 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -147.280 Base-Backbone interact. energy: -1.281 local terms energy: -151.560334 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -546.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844360 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -149.294 Base-Backbone interact. energy: -1.148 local terms energy: -150.380404 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.865768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418051 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -141.100 Base-Backbone interact. energy: -1.020 local terms energy: -154.920829 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -469.188085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.359242 (E_RNA) where: Base-Base interactions energy: -330.604 where: short stacking energy: -120.540 Base-Backbone interact. energy: 0.934 local terms energy: -139.689245 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -479.505919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.505919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024926 (E_RNA) where: Base-Base interactions energy: -352.923 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.396 local terms energy: -126.705476 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -438.362768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.362768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.834919 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -123.786 Base-Backbone interact. energy: 3.491 local terms energy: -128.611214 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -438.323760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.323760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.022036 (E_RNA) where: Base-Base interactions energy: -308.358 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.751 local terms energy: -131.913666 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -26.210 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -592.044823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.044823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659759 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.959 local terms energy: -166.276503 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -572.577513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.577513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775408 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.963 local terms energy: -157.904812 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -579.766114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399471 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -163.365 Base-Backbone interact. energy: 0.733 local terms energy: -165.101581 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -559.436570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524313 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.981 local terms energy: -159.049496 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.088 (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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -556.299304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399999 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -149.923 Base-Backbone interact. energy: -1.577 local terms energy: -157.867481 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -47.615 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -542.632089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.047456 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -148.196 Base-Backbone interact. energy: -1.256 local terms energy: -156.280979 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -503.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573874 (E_RNA) where: Base-Base interactions energy: -362.192 where: short stacking energy: -131.730 Base-Backbone interact. energy: 0.507 local terms energy: -144.888945 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -478.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.700235 (E_RNA) where: Base-Base interactions energy: -320.773 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.275 local terms energy: -157.651636 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -439.461309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.461309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279303 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -125.740 Base-Backbone interact. energy: 0.234 local terms energy: -123.516329 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -28.828 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -453.365489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.365489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.651646 (E_RNA) where: Base-Base interactions energy: -336.929 where: short stacking energy: -120.713 Base-Backbone interact. energy: -1.286 local terms energy: -115.436612 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -583.105414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673191 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.106 local terms energy: -156.144525 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -589.262794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965438 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -160.368 Base-Backbone interact. energy: -1.657 local terms energy: -169.999617 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -47.495 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -569.406985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975331 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -160.320 Base-Backbone interact. energy: -1.403 local terms energy: -149.822624 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -564.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.094775 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.764 local terms energy: -162.549285 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -549.513936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.313393 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.998 local terms energy: -151.960587 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.174 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -550.696057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424375 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.759 local terms energy: -145.587579 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -498.002231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.002231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.823816 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.954 local terms energy: -137.916557 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -463.537802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.309112 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.574 local terms energy: -129.486295 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -36.232 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -460.111556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.011783 (E_RNA) where: Base-Base interactions energy: -311.881 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.069 local terms energy: -149.061443 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -427.298409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.240251 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.451 local terms energy: -124.476834 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -23.846 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -587.876210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346047 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -166.645 Base-Backbone interact. energy: 0.172 local terms energy: -155.802175 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -575.631019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239686 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.522 local terms energy: -156.629018 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -564.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837687 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -144.358 Base-Backbone interact. energy: -1.903 local terms energy: -155.550909 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 1.266 (S_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: 320 Temperature: 1.050000 Total energy: -564.661718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071438 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -155.361 Base-Backbone interact. energy: -1.253 local terms energy: -148.227129 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -560.409661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169136 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -152.280 Base-Backbone interact. energy: -3.662 local terms energy: -150.104831 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -46.099 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -539.883939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753761 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -156.154 Base-Backbone interact. energy: -1.863 local terms energy: -144.819739 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -489.346472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511319 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.448 local terms energy: -145.929352 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -34.241 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -455.912804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792025 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.388 local terms energy: -130.631123 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -443.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.213650 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.351 local terms energy: -131.004581 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -32.458 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -438.629148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.629148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.937571 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -110.850 Base-Backbone interact. energy: 1.816 local terms energy: -115.647537 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -584.779267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971314 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -154.104 Base-Backbone interact. energy: -1.095 local terms energy: -163.268418 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -44.801 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -573.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065411 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -149.494 Base-Backbone interact. energy: -1.938 local terms energy: -158.783884 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -560.183297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714769 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -157.555 Base-Backbone interact. energy: -1.430 local terms energy: -142.347519 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.019 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -552.448478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921608 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.946 local terms energy: -160.001396 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -39.791 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -555.819979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977644 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -147.716 Base-Backbone interact. energy: -1.049 local terms energy: -143.702706 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -508.836640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.836640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642005 (E_RNA) where: Base-Base interactions energy: -373.848 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.230 local terms energy: -136.563531 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.817 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -519.926138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.926138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.421787 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.815 local terms energy: -131.021503 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -480.098041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.098041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504778 (E_RNA) where: Base-Base interactions energy: -327.522 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.834 local terms energy: -152.148691 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -435.837304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.837304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.747861 (E_RNA) where: Base-Base interactions energy: -315.557 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.846 local terms energy: -121.344677 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -427.663681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.663681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.232198 (E_RNA) where: Base-Base interactions energy: -292.845 where: short stacking energy: -114.441 Base-Backbone interact. energy: 0.445 local terms energy: -138.832419 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -577.690239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692853 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -156.523 Base-Backbone interact. energy: 0.326 local terms energy: -157.620294 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -577.970150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467532 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -151.785 Base-Backbone interact. energy: -1.292 local terms energy: -162.624841 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -575.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925867 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -159.621 Base-Backbone interact. energy: -1.080 local terms energy: -151.681947 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -553.190100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850267 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -150.648 Base-Backbone interact. energy: -2.811 local terms energy: -144.253705 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -542.187590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482986 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.014 local terms energy: -148.164823 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -499.407319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.407319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548982 (E_RNA) where: Base-Base interactions energy: -364.014 where: short stacking energy: -135.310 Base-Backbone interact. energy: -1.571 local terms energy: -135.963525 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -34.502 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -518.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.519209 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -146.537 Base-Backbone interact. energy: -1.382 local terms energy: -143.850212 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -41.330 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -463.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.552681 (E_RNA) where: Base-Base interactions energy: -319.106 where: short stacking energy: -129.007 Base-Backbone interact. energy: 0.662 local terms energy: -145.108403 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -450.825268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.825268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.832389 (E_RNA) where: Base-Base interactions energy: -320.113 where: short stacking energy: -124.796 Base-Backbone interact. energy: -1.285 local terms energy: -131.433990 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -31.604 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -442.013795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.013795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207749 (E_RNA) where: Base-Base interactions energy: -315.472 where: short stacking energy: -113.638 Base-Backbone interact. energy: 0.126 local terms energy: -127.861836 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -586.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152173 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -163.784 Base-Backbone interact. energy: -2.515 local terms energy: -160.070704 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -46.885 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -569.001735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320594 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -153.671 Base-Backbone interact. energy: -2.373 local terms energy: -162.909367 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -577.643885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084459 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.454 local terms energy: -161.345330 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -47.225 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -552.972880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226773 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -146.552 Base-Backbone interact. energy: -1.361 local terms energy: -162.008389 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -541.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385825 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -152.233 Base-Backbone interact. energy: -1.963 local terms energy: -150.495410 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -532.415230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.415230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667009 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -148.424 Base-Backbone interact. energy: -1.180 local terms energy: -150.316558 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -473.042605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356491 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -124.706 Base-Backbone interact. energy: 2.762 local terms energy: -140.183867 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.519 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -449.212853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.212853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.537414 (E_RNA) where: Base-Base interactions energy: -337.407 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.343 local terms energy: -112.473854 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -451.668744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.019994 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.071 local terms energy: -131.327236 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -35.236 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -411.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.336568 (E_RNA) where: Base-Base interactions energy: -301.846 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.033 local terms energy: -113.457664 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 3.870 (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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -577.199671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518077 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -156.958 Base-Backbone interact. energy: -1.036 local terms energy: -160.440481 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -565.786289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.895704 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.969 local terms energy: -164.329751 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -589.579879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.148259 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.555 local terms energy: -163.869667 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.517 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.137448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.677755 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -147.649 Base-Backbone interact. energy: -1.600 local terms energy: -158.176043 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -554.798818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.798818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.121632 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.478 local terms energy: -144.641230 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -46.991 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -535.557647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.557647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656031 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -142.156 Base-Backbone interact. energy: -1.335 local terms energy: -147.034729 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -500.477297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.485342 (E_RNA) where: Base-Base interactions energy: -360.624 where: short stacking energy: -149.137 Base-Backbone interact. energy: -1.475 local terms energy: -140.386095 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -34.520 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -463.710355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.710355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593233 (E_RNA) where: Base-Base interactions energy: -344.999 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.103 local terms energy: -119.491048 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -458.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.603274 (E_RNA) where: Base-Base interactions energy: -327.466 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.419 local terms energy: -131.717504 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -431.015653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.015653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.782993 (E_RNA) where: Base-Base interactions energy: -323.719 where: short stacking energy: -124.053 Base-Backbone interact. energy: 0.192 local terms energy: -109.256066 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -30.154 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -575.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829114 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -148.691 Base-Backbone interact. energy: 0.007 local terms energy: -156.942289 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -589.424656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141239 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -166.093 Base-Backbone interact. energy: -1.503 local terms energy: -153.841498 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -563.664359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967739 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.816 local terms energy: -148.699014 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -549.462083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562043 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.697 local terms energy: -150.341690 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -41.289 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -547.173986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506043 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.497 local terms energy: -150.547550 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -531.669061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.669061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690161 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -142.201 Base-Backbone interact. energy: 1.788 local terms energy: -139.640459 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -509.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.448675 (E_RNA) where: Base-Base interactions energy: -377.545 where: short stacking energy: -144.325 Base-Backbone interact. energy: 1.673 local terms energy: -136.576943 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -35.698 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -459.203056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.203056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.631676 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.459 local terms energy: -143.851657 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -460.757887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.757887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160930 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.850 local terms energy: -111.361368 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -7.212 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -418.528398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.528398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.439776 (E_RNA) where: Base-Base interactions energy: -295.669 where: short stacking energy: -118.438 Base-Backbone interact. energy: -1.958 local terms energy: -124.812888 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. 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: -605.289719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098151 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -170.328 Base-Backbone interact. energy: -1.673 local terms energy: -166.759660 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -587.992106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090248 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -156.248 Base-Backbone interact. energy: 0.096 local terms energy: -169.864492 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -576.133113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154427 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -161.325 Base-Backbone interact. energy: 0.095 local terms energy: -155.603676 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -553.798109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280575 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.550 local terms energy: -159.699399 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -558.581281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691565 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.737 local terms energy: -140.765693 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -557.337750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731538 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.262 local terms energy: -140.366251 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -495.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.094379 (E_RNA) where: Base-Base interactions energy: -360.869 where: short stacking energy: -138.833 Base-Backbone interact. energy: -1.363 local terms energy: -137.862073 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -457.021215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.021215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.199243 (E_RNA) where: Base-Base interactions energy: -315.711 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.200 local terms energy: -141.288438 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -427.410503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.410503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.299356 (E_RNA) where: Base-Base interactions energy: -306.439 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.946 local terms energy: -120.913638 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -27.289 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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -448.124883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.124883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.154960 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -127.557 Base-Backbone interact. energy: 0.063 local terms energy: -124.332513 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -601.757490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.757490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498006 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.627 local terms energy: -173.151547 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -589.889452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541707 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -155.666 Base-Backbone interact. energy: -1.248 local terms energy: -160.493357 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -567.011506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385879 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -153.500 Base-Backbone interact. energy: -2.504 local terms energy: -147.627651 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -546.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527587 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -139.134 Base-Backbone interact. energy: -1.124 local terms energy: -155.132914 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -561.732502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172103 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.315 local terms energy: -151.600883 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -548.211077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.413351 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -145.908 Base-Backbone interact. energy: -0.964 local terms energy: -152.203294 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -481.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.450728 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -141.531 Base-Backbone interact. energy: -1.556 local terms energy: -128.863286 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -31.704 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -458.216447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.216447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.777385 (E_RNA) where: Base-Base interactions energy: -323.173 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.512 local terms energy: -136.092393 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -453.813153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.813153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.063648 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.493 local terms energy: -136.419914 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -463.588434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.588434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023863 (E_RNA) where: Base-Base interactions energy: -330.085 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.623 local terms energy: -133.315986 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -590.456379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165870 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -152.649 Base-Backbone interact. energy: -1.211 local terms energy: -163.370302 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -575.667381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048565 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -154.898 Base-Backbone interact. energy: -2.490 local terms energy: -160.226507 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -564.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671745 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -150.459 Base-Backbone interact. energy: -1.437 local terms energy: -149.730895 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.721 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -559.150426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269151 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.828 local terms energy: -151.526238 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -547.406642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828669 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -149.872 Base-Backbone interact. energy: -1.664 local terms energy: -149.070495 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -540.852136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787985 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -140.483 Base-Backbone interact. energy: -1.813 local terms energy: -143.674056 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -492.207760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975667 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -146.379 Base-Backbone interact. energy: 1.631 local terms energy: -141.014661 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -36.141 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -429.338680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.338680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.508230 (E_RNA) where: Base-Base interactions energy: -302.352 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.174 local terms energy: -126.982433 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.170 (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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -455.973038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.973038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.490508 (E_RNA) where: Base-Base interactions energy: -329.008 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.920 local terms energy: -126.562886 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -447.875077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.875077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.694330 (E_RNA) where: Base-Base interactions energy: -320.343 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.320 local terms energy: -128.030940 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -589.735963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030442 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -157.321 Base-Backbone interact. energy: 0.061 local terms energy: -162.379672 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -577.354364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747211 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -153.627 Base-Backbone interact. energy: -1.076 local terms energy: -157.926724 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -570.610286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.878006 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.392 local terms energy: -157.287618 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -47.344 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.731776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.784196 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -145.909 Base-Backbone interact. energy: 1.272 local terms energy: -145.068853 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -43.365 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -538.560860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825066 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -149.593 Base-Backbone interact. energy: -2.021 local terms energy: -140.404454 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -543.700974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.700974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591618 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.856 local terms energy: -137.951399 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -467.555182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.555182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.261095 (E_RNA) where: Base-Base interactions energy: -330.377 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.709 local terms energy: -139.174507 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -27.026 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -463.975105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.169148 (E_RNA) where: Base-Base interactions energy: -333.934 where: short stacking energy: -134.359 Base-Backbone interact. energy: -1.251 local terms energy: -131.983913 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -425.560687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.560687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.542778 (E_RNA) where: Base-Base interactions energy: -294.894 where: short stacking energy: -109.872 Base-Backbone interact. energy: 0.956 local terms energy: -133.604479 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -431.940168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.940168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.521695 (E_RNA) where: Base-Base interactions energy: -296.755 where: short stacking energy: -109.374 Base-Backbone interact. energy: 1.786 local terms energy: -137.551827 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -591.335457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519805 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -165.137 Base-Backbone interact. energy: -1.308 local terms energy: -161.750219 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -606.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494502 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -154.399 Base-Backbone interact. energy: -1.430 local terms energy: -171.814662 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -570.311656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573979 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -148.562 Base-Backbone interact. energy: -1.435 local terms energy: -159.856370 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -45.468 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -557.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289705 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.044 local terms energy: -151.183106 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -554.557066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180198 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -154.634 Base-Backbone interact. energy: 2.874 local terms energy: -153.009957 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -531.276387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.276387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167582 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -147.672 Base-Backbone interact. energy: -3.205 local terms energy: -141.168495 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -471.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868590 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.701 local terms energy: -126.771547 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -30.500 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -449.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.559301 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -116.795 Base-Backbone interact. energy: 3.595 local terms energy: -135.426666 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -460.012244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.228381 (E_RNA) where: Base-Base interactions energy: -311.349 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.391 local terms energy: -148.488734 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -408.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.144198 (E_RNA) where: Base-Base interactions energy: -289.516 where: short stacking energy: -104.505 Base-Backbone interact. energy: 1.123 local terms energy: -121.750701 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -27.208 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -592.335219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712418 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -152.255 Base-Backbone interact. energy: -2.077 local terms energy: -175.361019 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -584.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767222 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.494 local terms energy: -166.003640 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -564.942018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680692 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.718 local terms energy: -148.754665 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -45.480 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -566.184875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117866 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -154.079 Base-Backbone interact. energy: -1.364 local terms energy: -156.140197 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -551.565286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376711 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -149.923 Base-Backbone interact. energy: -1.067 local terms energy: -148.577480 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.852 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -533.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.779963 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -143.008 Base-Backbone interact. energy: -1.287 local terms energy: -144.414275 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -472.469043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.469043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.737907 (E_RNA) where: Base-Base interactions energy: -345.732 where: short stacking energy: -123.702 Base-Backbone interact. energy: -0.479 local terms energy: -132.527798 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -455.797133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.797133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.409248 (E_RNA) where: Base-Base interactions energy: -312.069 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.274 local terms energy: -144.065728 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -440.395875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.395875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.934064 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.486 local terms energy: -131.239620 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -405.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.776442 (E_RNA) where: Base-Base interactions energy: -279.913 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.086 local terms energy: -125.776944 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.110 (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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -598.090568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999032 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -163.581 Base-Backbone interact. energy: -1.797 local terms energy: -174.378594 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -590.780997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313347 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.888 local terms energy: -158.782979 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -576.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922657 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -152.781 Base-Backbone interact. energy: 0.596 local terms energy: -156.205779 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.398099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120606 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -152.564 Base-Backbone interact. energy: 0.492 local terms energy: -153.387628 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -540.053618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945968 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -149.934 Base-Backbone interact. energy: 1.328 local terms energy: -148.646607 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -552.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320088 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.943 local terms energy: -163.047018 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -476.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545206 (E_RNA) where: Base-Base interactions energy: -328.612 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.954 local terms energy: -146.979579 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -474.411222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613488 (E_RNA) where: Base-Base interactions energy: -339.174 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.300 local terms energy: -136.139681 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.258 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -441.588070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.588070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445349 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -110.848 Base-Backbone interact. energy: -2.306 local terms energy: -122.921760 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -414.660227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.660227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.755031 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -107.184 Base-Backbone interact. energy: 4.846 local terms energy: -125.271070 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 4.095 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -593.360517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189830 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -166.757 Base-Backbone interact. energy: -1.611 local terms energy: -166.576710 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.637833 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.623 local terms energy: -154.407654 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -568.905024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207182 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -155.398 Base-Backbone interact. energy: -1.322 local terms energy: -156.505046 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.028 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -559.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714093 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.682 local terms energy: -149.909332 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -45.448 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -547.276010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.895750 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -142.831 Base-Backbone interact. energy: 2.571 local terms energy: -143.734655 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -485.230847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.230847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.625880 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.518 local terms energy: -137.278336 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -554.844297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757270 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -149.325 Base-Backbone interact. energy: -2.282 local terms energy: -152.973877 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -464.582651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.888175 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -123.544 Base-Backbone interact. energy: -0.449 local terms energy: -140.234988 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -463.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.036630 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.486 local terms energy: -136.582972 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.897 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -395.305711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.305711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.651652 (E_RNA) where: Base-Base interactions energy: -268.165 where: short stacking energy: -98.314 Base-Backbone interact. energy: 0.347 local terms energy: -128.834270 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -593.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.277281 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -153.580 Base-Backbone interact. energy: -1.123 local terms energy: -161.811441 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -42.278 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -591.556767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873036 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.159 local terms energy: -168.309657 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.896912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730143 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.937 local terms energy: -151.613528 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -560.395518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902163 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -151.359 Base-Backbone interact. energy: -1.104 local terms energy: -153.180202 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -547.883526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531186 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -148.714 Base-Backbone interact. energy: 1.143 local terms energy: -151.869766 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -484.089908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.598370 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.909 local terms energy: -148.092115 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -545.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401374 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -149.531 Base-Backbone interact. energy: -1.390 local terms energy: -148.764212 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -437.531122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.531122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.769446 (E_RNA) where: Base-Base interactions energy: -326.071 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.839 local terms energy: -110.859068 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -406.904730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.904730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969219 (E_RNA) where: Base-Base interactions energy: -285.877 where: short stacking energy: -115.370 Base-Backbone interact. energy: -1.746 local terms energy: -121.346141 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -23.028 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -443.707489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.707489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.535566 (E_RNA) where: Base-Base interactions energy: -345.302 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.870 local terms energy: -106.363553 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -598.467768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614353 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.450 local terms energy: -167.818370 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.366035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691428 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -162.604 Base-Backbone interact. energy: 0.503 local terms energy: -164.520152 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -584.898109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388219 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.287 local terms energy: -161.739447 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -553.109286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544101 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -150.760 Base-Backbone interact. energy: -1.074 local terms energy: -149.589905 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -538.552412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.552412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899825 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.119 local terms energy: -143.979430 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -533.353897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.353897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.798249 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -141.390 Base-Backbone interact. energy: 1.154 local terms energy: -140.305239 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -41.638 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: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -485.590926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188405 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.503 local terms energy: -156.439916 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -458.819451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.819451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.041096 (E_RNA) where: Base-Base interactions energy: -328.673 where: short stacking energy: -124.522 Base-Backbone interact. energy: 1.658 local terms energy: -132.026530 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -428.290286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.137599 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.312 local terms energy: -121.635981 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -24.080 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -429.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.962652 (E_RNA) where: Base-Base interactions energy: -310.876 where: short stacking energy: -110.592 Base-Backbone interact. energy: 0.437 local terms energy: -120.523818 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -587.961784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024931 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -162.282 Base-Backbone interact. energy: -1.001 local terms energy: -163.096177 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -592.667727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566267 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -150.217 Base-Backbone interact. energy: -1.249 local terms energy: -167.010221 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -584.355035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723616 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -148.850 Base-Backbone interact. energy: 0.897 local terms energy: -166.961992 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -561.702917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034493 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.598 local terms energy: -154.379783 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -567.971883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.971883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981222 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -150.395 Base-Backbone interact. energy: -1.250 local terms energy: -151.762140 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -535.242016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401386 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -143.332 Base-Backbone interact. energy: -1.474 local terms energy: -152.254296 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -502.032714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.242420 (E_RNA) where: Base-Base interactions energy: -350.706 where: short stacking energy: -143.432 Base-Backbone interact. energy: -1.754 local terms energy: -149.783046 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -471.953249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.187138 (E_RNA) where: Base-Base interactions energy: -333.910 where: short stacking energy: -119.709 Base-Backbone interact. energy: -1.068 local terms energy: -137.208779 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -420.666034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.666034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.237446 (E_RNA) where: Base-Base interactions energy: -301.521 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.417 local terms energy: -121.299830 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -402.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.836794 (E_RNA) where: Base-Base interactions energy: -290.682 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.120 local terms energy: -117.035096 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -590.984399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181296 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -164.009 Base-Backbone interact. energy: -1.402 local terms energy: -161.249418 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -584.097423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.097423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893915 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -154.560 Base-Backbone interact. energy: 0.403 local terms energy: -165.960586 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -584.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390433 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.776 local terms energy: -156.430375 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.756 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -577.855954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814955 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.705 local terms energy: -166.865651 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -545.841355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.841355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.206876 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -141.375 Base-Backbone interact. energy: -1.252 local terms energy: -157.166426 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -528.621309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287025 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -146.914 Base-Backbone interact. energy: -1.154 local terms energy: -136.063614 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -488.629944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232413 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -136.556 Base-Backbone interact. energy: 1.532 local terms energy: -132.568952 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -473.209490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.209490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.272252 (E_RNA) where: Base-Base interactions energy: -321.143 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.108 local terms energy: -152.021142 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -439.012201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.012201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.785589 (E_RNA) where: Base-Base interactions energy: -315.139 where: short stacking energy: -121.100 Base-Backbone interact. energy: -2.614 local terms energy: -127.032454 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -432.222432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.222432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095845 (E_RNA) where: Base-Base interactions energy: -301.265 where: short stacking energy: -107.923 Base-Backbone interact. energy: 4.713 local terms energy: -137.543139 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -26.056 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.494033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742701 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -158.961 Base-Backbone interact. energy: -1.393 local terms energy: -165.751050 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -589.608468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750497 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.808 local terms energy: -175.995172 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -45.669 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.469803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332843 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -157.987 Base-Backbone interact. energy: 0.885 local terms energy: -158.876081 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -571.799335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542924 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.664 local terms energy: -150.187673 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -544.244562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.244562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968904 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -146.028 Base-Backbone interact. energy: -1.604 local terms energy: -149.818086 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -530.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032936 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.944 local terms energy: -161.554277 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -42.945 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -479.601658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.601658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150639 (E_RNA) where: Base-Base interactions energy: -339.579 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.674 local terms energy: -139.897796 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -457.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.781003 (E_RNA) where: Base-Base interactions energy: -322.523 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.610 local terms energy: -134.648029 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -435.963739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.963739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.110004 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -114.482 Base-Backbone interact. energy: 0.086 local terms energy: -128.037930 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -443.785787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.785787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028206 (E_RNA) where: Base-Base interactions energy: -315.013 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.504 local terms energy: -130.511188 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.186276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578535 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.501 local terms energy: -155.996385 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -580.824880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530673 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -162.592 Base-Backbone interact. energy: -1.723 local terms energy: -162.253254 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -575.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218111 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -155.527 Base-Backbone interact. energy: -1.069 local terms energy: -158.406162 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.373 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -564.085990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664890 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -150.035 Base-Backbone interact. energy: -3.300 local terms energy: -146.406912 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -40.770 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -536.884491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.175753 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.975 local terms energy: -146.027212 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -529.044107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.044107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288633 (E_RNA) where: Base-Base interactions energy: -392.427 where: short stacking energy: -142.905 Base-Backbone interact. energy: 0.140 local terms energy: -138.001191 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -41.398 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -472.043949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.533141 (E_RNA) where: Base-Base interactions energy: -334.746 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.367 local terms energy: -137.420485 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -453.270796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.270796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.646364 (E_RNA) where: Base-Base interactions energy: -328.852 where: short stacking energy: -120.539 Base-Backbone interact. energy: 0.902 local terms energy: -129.696143 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -478.125216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.125216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734442 (E_RNA) where: Base-Base interactions energy: -356.319 where: short stacking energy: -145.136 Base-Backbone interact. energy: -1.236 local terms energy: -121.179981 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -441.518811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.518811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.396362 (E_RNA) where: Base-Base interactions energy: -323.873 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.002 local terms energy: -119.520733 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -31.067 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -596.161782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127082 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.471 local terms energy: -156.378893 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -582.201289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289652 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -158.883 Base-Backbone interact. energy: -1.040 local terms energy: -154.513325 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -46.524 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -564.628299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831154 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.759 local terms energy: -153.322697 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -558.111973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442039 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -145.589 Base-Backbone interact. energy: 0.573 local terms energy: -152.868132 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -536.111779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.111779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.858747 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.915 local terms energy: -141.228976 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -43.765 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -521.070433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.070433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682395 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -139.556 Base-Backbone interact. energy: -1.810 local terms energy: -143.610194 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -466.180836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.180836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323310 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -131.958 Base-Backbone interact. energy: 0.869 local terms energy: -131.357598 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -27.314 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -469.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.185769 (E_RNA) where: Base-Base interactions energy: -331.481 where: short stacking energy: -130.232 Base-Backbone interact. energy: -0.541 local terms energy: -138.164165 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -471.726074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.124661 (E_RNA) where: Base-Base interactions energy: -327.641 where: short stacking energy: -128.970 Base-Backbone interact. energy: -0.875 local terms energy: -143.608601 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -449.427020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.468307 (E_RNA) where: Base-Base interactions energy: -317.267 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.141 local terms energy: -133.060713 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -29.265 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -590.185267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710667 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -154.860 Base-Backbone interact. energy: -1.441 local terms energy: -171.130990 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -585.452676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811113 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -152.921 Base-Backbone interact. energy: -1.765 local terms energy: -165.519585 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -583.798604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662013 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -154.377 Base-Backbone interact. energy: 0.159 local terms energy: -158.419746 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -44.649 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -564.751678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166986 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -157.516 Base-Backbone interact. energy: -1.487 local terms energy: -161.462044 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -550.913225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.913225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934038 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -142.486 Base-Backbone interact. energy: -1.098 local terms energy: -152.599912 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -471.443360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.443360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.052924 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -132.012 Base-Backbone interact. energy: 0.360 local terms energy: -131.264397 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -505.556559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.556559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.214074 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -140.012 Base-Backbone interact. energy: 2.844 local terms energy: -138.920567 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -509.906975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.906975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183434 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.955 local terms energy: -147.320545 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -451.498287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.909100 (E_RNA) where: Base-Base interactions energy: -321.107 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.034 local terms energy: -130.768157 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -441.504489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.504489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.442386 (E_RNA) where: Base-Base interactions energy: -324.071 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.904 local terms energy: -117.466713 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -17.236 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -590.432798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188385 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.714 local terms energy: -151.895658 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -590.600876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563469 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -162.269 Base-Backbone interact. energy: 2.845 local terms energy: -166.033776 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -573.268341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767408 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.948 local terms energy: -154.869817 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.019 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: 342 Temperature: 1.050000 Total energy: -576.734249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026017 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.981 local terms energy: -154.826514 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -553.953446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949905 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -149.303 Base-Backbone interact. energy: -1.950 local terms energy: -140.684567 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -463.285571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.285571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787466 (E_RNA) where: Base-Base interactions energy: -330.959 where: short stacking energy: -122.854 Base-Backbone interact. energy: 0.134 local terms energy: -132.962942 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -524.465792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495372 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -148.786 Base-Backbone interact. energy: -1.115 local terms energy: -136.850138 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -506.855418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166667 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -127.827 Base-Backbone interact. energy: 3.563 local terms energy: -138.475988 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -451.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.252838 (E_RNA) where: Base-Base interactions energy: -319.573 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.501 local terms energy: -132.178184 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -36.698 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -440.121853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.121853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.404048 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -112.162 Base-Backbone interact. energy: -1.349 local terms energy: -127.581582 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -598.546713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646638 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -155.369 Base-Backbone interact. energy: -1.560 local terms energy: -152.792433 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -43.175 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -582.533476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387641 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.688 local terms energy: -160.593387 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -569.022422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179159 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.843 local terms energy: -146.110835 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -562.855039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363560 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -144.004 Base-Backbone interact. energy: 0.594 local terms energy: -155.517042 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -43.724 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -544.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952056 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.770 local terms energy: -152.821431 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -45.417 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -533.812604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912127 (E_RNA) where: Base-Base interactions energy: -375.854 where: short stacking energy: -141.106 Base-Backbone interact. energy: 0.086 local terms energy: -159.144744 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -472.516870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.272847 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -135.983 Base-Backbone interact. energy: 0.351 local terms energy: -138.743116 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -461.516359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.516359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.886825 (E_RNA) where: Base-Base interactions energy: -322.821 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.499 local terms energy: -139.566633 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.410 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -481.784059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.784059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.203851 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.776 local terms energy: -141.012074 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -427.420231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.420231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.210710 (E_RNA) where: Base-Base interactions energy: -323.196 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.914 local terms energy: -106.101472 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -28.518 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -596.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649686 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -158.083 Base-Backbone interact. energy: 0.019 local terms energy: -169.915479 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -582.781023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581730 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -153.007 Base-Backbone interact. energy: -1.250 local terms energy: -165.593493 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -579.002916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827323 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -160.096 Base-Backbone interact. energy: -1.842 local terms energy: -159.980107 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -572.452322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687616 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -155.027 Base-Backbone interact. energy: -1.051 local terms energy: -150.902365 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -544.645201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.873719 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.278 local terms energy: -145.416599 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -533.811147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.811147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953683 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.755 local terms energy: -145.061131 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -44.396 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -485.966794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.966794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125924 (E_RNA) where: Base-Base interactions energy: -342.600 where: short stacking energy: -134.194 Base-Backbone interact. energy: 2.090 local terms energy: -146.616080 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -467.251157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.251157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.714633 (E_RNA) where: Base-Base interactions energy: -322.148 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.681 local terms energy: -144.886124 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -479.276484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.660842 (E_RNA) where: Base-Base interactions energy: -334.128 where: short stacking energy: -115.789 Base-Backbone interact. energy: -1.659 local terms energy: -143.873526 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -428.458237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.458237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142913 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.821 local terms energy: -128.993723 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -596.185702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742831 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.407 local terms energy: -165.455702 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -580.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.574251 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.226 local terms energy: -175.497098 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.095 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -570.466755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304394 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -146.709 Base-Backbone interact. energy: 0.362 local terms energy: -155.245065 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -581.534981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680002 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -151.450 Base-Backbone interact. energy: -1.766 local terms energy: -163.231894 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -548.888934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283960 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.914 local terms energy: -155.663309 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -522.641828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757792 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -138.647 Base-Backbone interact. energy: 0.358 local terms energy: -153.003482 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -484.239330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206887 (E_RNA) where: Base-Base interactions energy: -337.119 where: short stacking energy: -132.009 Base-Backbone interact. energy: -2.611 local terms energy: -145.476099 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -33.740 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -502.656500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.656500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325336 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -135.949 Base-Backbone interact. energy: -1.308 local terms energy: -135.854091 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -453.978604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718305 (E_RNA) where: Base-Base interactions energy: -313.516 where: short stacking energy: -125.858 Base-Backbone interact. energy: 0.267 local terms energy: -141.469367 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -441.510406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.510406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.879527 (E_RNA) where: Base-Base interactions energy: -332.327 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.925 local terms energy: -108.627484 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.067469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796925 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -165.291 Base-Backbone interact. energy: 0.268 local terms energy: -164.962388 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -50.525 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -583.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190168 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -162.991 Base-Backbone interact. energy: -1.895 local terms energy: -164.181221 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -582.839374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446599 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -155.857 Base-Backbone interact. energy: -2.263 local terms energy: -164.111971 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -562.483267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779902 (E_RNA) where: Base-Base interactions energy: -398.659 where: short stacking energy: -156.619 Base-Backbone interact. energy: -1.372 local terms energy: -162.749289 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -540.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593665 (E_RNA) where: Base-Base interactions energy: -379.375 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.012 local terms energy: -161.207067 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -542.918918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.918918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211584 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -149.381 Base-Backbone interact. energy: 1.545 local terms energy: -136.383210 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.764 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -488.657697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.657697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755166 (E_RNA) where: Base-Base interactions energy: -349.059 where: short stacking energy: -140.515 Base-Backbone interact. energy: 1.305 local terms energy: -142.001091 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -492.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.278487 (E_RNA) where: Base-Base interactions energy: -346.367 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.916 local terms energy: -144.995426 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -455.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.480959 (E_RNA) where: Base-Base interactions energy: -326.193 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.083 local terms energy: -130.205111 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -462.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.209786 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -129.466 Base-Backbone interact. energy: 0.532 local terms energy: -119.975087 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -594.703715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949030 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -159.972 Base-Backbone interact. energy: -1.210 local terms energy: -153.958096 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -46.838 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.223256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460025 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.782 local terms energy: -169.931440 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -568.625402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897640 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -165.321 Base-Backbone interact. energy: -1.024 local terms energy: -159.827093 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -562.065160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383434 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.189 local terms energy: -158.921155 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -563.909222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841692 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -144.611 Base-Backbone interact. energy: -1.309 local terms energy: -167.033335 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -535.205627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692360 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -132.855 Base-Backbone interact. energy: -1.334 local terms energy: -153.484772 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -453.900173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.900173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.285212 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -129.823 Base-Backbone interact. energy: -1.000 local terms energy: -121.754669 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -470.959046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.959046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.100839 (E_RNA) where: Base-Base interactions energy: -325.741 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.005 local terms energy: -145.355581 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -478.318290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152013 (E_RNA) where: Base-Base interactions energy: -338.337 where: short stacking energy: -122.325 Base-Backbone interact. energy: 1.041 local terms energy: -141.856645 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -450.233100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722754 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -118.070 Base-Backbone interact. energy: 0.447 local terms energy: -122.981118 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -598.686186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.949686 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.039 local terms energy: -162.761927 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -47.733 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.599975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.817387 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.144 local terms energy: -175.832013 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -565.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669737 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -150.350 Base-Backbone interact. energy: 0.334 local terms energy: -154.237980 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -564.168340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472284 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -148.915 Base-Backbone interact. energy: -1.130 local terms energy: -151.974411 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -547.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.864091 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.777 local terms energy: -157.887958 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -540.684214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481248 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -137.620 Base-Backbone interact. energy: -1.500 local terms energy: -154.065511 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -487.780081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.780081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.529418 (E_RNA) where: Base-Base interactions energy: -346.591 where: short stacking energy: -135.958 Base-Backbone interact. energy: -1.679 local terms energy: -141.259231 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -36.666 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -450.955135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.955135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816174 (E_RNA) where: Base-Base interactions energy: -314.271 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.658 local terms energy: -137.886896 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -36.236 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -500.792109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.792109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.880854 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.923 local terms energy: -122.206279 where: bonds (distance) C4'-P energy: -5.646 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -43.115 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -432.618199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.618199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.248206 (E_RNA) where: Base-Base interactions energy: -320.155 where: short stacking energy: -124.505 Base-Backbone interact. energy: 2.877 local terms energy: -115.971171 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -611.518492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.518492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558265 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.922 local terms energy: -166.882481 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -577.961238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047726 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -157.660 Base-Backbone interact. energy: -1.341 local terms energy: -156.075615 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.086 (S_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: 349 Temperature: 1.000000 Total energy: -581.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997883 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -153.270 Base-Backbone interact. energy: 0.279 local terms energy: -162.359679 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -559.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580543 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -161.448 Base-Backbone interact. energy: -1.520 local terms energy: -151.085115 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -553.123821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095203 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -150.474 Base-Backbone interact. energy: -1.413 local terms energy: -150.357728 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -44.150 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -480.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479246 (E_RNA) where: Base-Base interactions energy: -336.916 where: short stacking energy: -133.195 Base-Backbone interact. energy: -1.952 local terms energy: -143.611041 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -35.808 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -526.376596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.376596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432796 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -139.028 Base-Backbone interact. energy: -1.508 local terms energy: -158.363819 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -532.825748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.825748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806308 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -153.710 Base-Backbone interact. energy: -1.284 local terms energy: -136.878722 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -450.480554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.480554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.788752 (E_RNA) where: Base-Base interactions energy: -314.466 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.150 local terms energy: -136.173394 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -418.703499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.703499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.277448 (E_RNA) where: Base-Base interactions energy: -308.372 where: short stacking energy: -122.495 Base-Backbone interact. energy: 3.612 local terms energy: -115.516813 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -30.465 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -581.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105884 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.672 local terms energy: -153.636450 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.713717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756321 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -156.628 Base-Backbone interact. energy: 0.674 local terms energy: -172.266739 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -45.853 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.947703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788349 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.911 local terms energy: -160.785769 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.346 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -568.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742153 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -154.613 Base-Backbone interact. energy: -1.346 local terms energy: -153.009813 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -565.456435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964013 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -150.858 Base-Backbone interact. energy: -1.368 local terms energy: -161.376698 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -489.253690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.454350 (E_RNA) where: Base-Base interactions energy: -344.863 where: short stacking energy: -134.475 Base-Backbone interact. energy: -1.355 local terms energy: -143.236399 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -521.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241030 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -135.771 Base-Backbone interact. energy: 0.126 local terms energy: -144.742753 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -517.725909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876244 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.996 local terms energy: -131.242139 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -450.479326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.479326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.140870 (E_RNA) where: Base-Base interactions energy: -311.359 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.902 local terms energy: -138.879853 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -431.686218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.686218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.570697 (E_RNA) where: Base-Base interactions energy: -316.974 where: short stacking energy: -114.743 Base-Backbone interact. energy: 1.596 local terms energy: -118.193310 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -592.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.336647 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -159.520 Base-Backbone interact. energy: -1.131 local terms energy: -172.527253 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.063 (S_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: 351 Temperature: 0.950000 Total energy: -589.328496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928721 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -160.506 Base-Backbone interact. energy: 1.461 local terms energy: -164.736474 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -45.527 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -577.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701439 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -151.287 Base-Backbone interact. energy: 0.894 local terms energy: -159.519401 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -561.898138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877384 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.134 local terms energy: -157.071508 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -563.570685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663047 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -152.250 Base-Backbone interact. energy: -1.904 local terms energy: -144.746970 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -536.986830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231581 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.658 local terms energy: -148.474521 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -477.479948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737082 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.521 local terms energy: -123.324330 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -448.445730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.736195 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.317 local terms energy: -136.021812 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -519.234721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.234721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.259224 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -147.702 Base-Backbone interact. energy: -1.470 local terms energy: -148.640234 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -43.768 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: 351 Temperature: 1.350000 Total energy: -406.176658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.176658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.332616 (E_RNA) where: Base-Base interactions energy: -289.547 where: short stacking energy: -110.762 Base-Backbone interact. energy: -1.054 local terms energy: -116.731936 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -593.741575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585424 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -154.474 Base-Backbone interact. energy: 3.937 local terms energy: -168.809058 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -583.702731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747713 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -149.988 Base-Backbone interact. energy: -1.169 local terms energy: -171.793888 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.045 (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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -568.986748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775197 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.012 local terms energy: -153.833701 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -39.161 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -565.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638351 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -151.270 Base-Backbone interact. energy: -1.523 local terms energy: -149.413043 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -562.648765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.648765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200298 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -140.371 Base-Backbone interact. energy: -1.039 local terms energy: -151.566331 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -540.868336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671428 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -148.572 Base-Backbone interact. energy: -1.304 local terms energy: -140.708076 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -465.055773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.055773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251650 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.508 local terms energy: -139.432295 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -458.381732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.381732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.377426 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -127.618 Base-Backbone interact. energy: 0.454 local terms energy: -124.419119 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -489.902164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948580 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.890 local terms energy: -128.789104 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -42.197 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: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -426.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478757 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -115.019 Base-Backbone interact. energy: 6.236 local terms energy: -126.441925 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -596.023069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352311 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -158.919 Base-Backbone interact. energy: -1.383 local terms energy: -166.046532 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -583.979798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968337 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -156.224 Base-Backbone interact. energy: -1.606 local terms energy: -161.567950 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -566.494744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561266 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -152.622 Base-Backbone interact. energy: -1.140 local terms energy: -156.587062 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -568.157979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342390 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -149.670 Base-Backbone interact. energy: -1.253 local terms energy: -155.338717 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.457 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -563.735424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.735424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243448 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.627 local terms energy: -149.522174 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -525.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175245 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -136.180 Base-Backbone interact. energy: -1.559 local terms energy: -134.713402 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -461.370065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.370065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781372 (E_RNA) where: Base-Base interactions energy: -328.290 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.932 local terms energy: -132.558864 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -526.885386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.947669 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -134.368 Base-Backbone interact. energy: 0.651 local terms energy: -143.640789 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -446.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.775204 (E_RNA) where: Base-Base interactions energy: -320.001 where: short stacking energy: -120.977 Base-Backbone interact. energy: 1.012 local terms energy: -127.786020 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -430.739377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.739377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.387157 (E_RNA) where: Base-Base interactions energy: -307.046 where: short stacking energy: -112.427 Base-Backbone interact. energy: -0.651 local terms energy: -127.689776 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -22.402 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.292541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822506 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.862 local terms energy: -172.774035 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.404 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: 354 Temperature: 0.950000 Total energy: -557.396543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215585 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -155.981 Base-Backbone interact. energy: -1.041 local terms energy: -157.945484 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -571.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421279 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -154.736 Base-Backbone interact. energy: -1.823 local terms energy: -152.355122 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -551.194398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.593396 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -142.298 Base-Backbone interact. energy: -1.665 local terms energy: -152.955687 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -555.736647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468776 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -150.463 Base-Backbone interact. energy: -2.384 local terms energy: -162.516491 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.948 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -544.717876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.717876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014799 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -144.631 Base-Backbone interact. energy: 1.595 local terms energy: -152.654083 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -42.377 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -522.028521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.929186 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -136.886 Base-Backbone interact. energy: -1.363 local terms energy: -144.195396 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -445.565184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.565184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.956732 (E_RNA) where: Base-Base interactions energy: -306.166 where: short stacking energy: -119.561 Base-Backbone interact. energy: 0.227 local terms energy: -140.017509 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -425.949334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.949334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285453 (E_RNA) where: Base-Base interactions energy: -302.843 where: short stacking energy: -105.250 Base-Backbone interact. energy: 0.652 local terms energy: -124.094756 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -430.659885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.659885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.124315 (E_RNA) where: Base-Base interactions energy: -302.156 where: short stacking energy: -107.111 Base-Backbone interact. energy: 2.504 local terms energy: -131.472751 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -604.420999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538114 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.932 local terms energy: -166.417214 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -566.975174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.975174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940959 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -158.767 Base-Backbone interact. energy: -2.525 local terms energy: -158.091924 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -45.445 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -565.434829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526058 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -154.946 Base-Backbone interact. energy: -1.453 local terms energy: -160.976942 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.576 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -560.622306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037309 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -150.982 Base-Backbone interact. energy: -1.747 local terms energy: -152.951011 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -543.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513365 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -142.761 Base-Backbone interact. energy: 0.378 local terms energy: -156.371296 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -542.464919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112275 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -144.062 Base-Backbone interact. energy: -1.106 local terms energy: -151.541240 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -518.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082173 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.879 local terms energy: -140.385945 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -463.018180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.018180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200735 (E_RNA) where: Base-Base interactions energy: -327.368 where: short stacking energy: -137.451 Base-Backbone interact. energy: 0.354 local terms energy: -136.186424 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -439.539914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.807280 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.855 local terms energy: -134.089616 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -421.444992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.444992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.200543 (E_RNA) where: Base-Base interactions energy: -292.555 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.056 local terms energy: -129.589825 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -595.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370628 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -161.708 Base-Backbone interact. energy: -1.122 local terms energy: -166.253400 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.271 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.761137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268485 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.902 local terms energy: -162.859582 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -574.139171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900425 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -144.724 Base-Backbone interact. energy: 1.268 local terms energy: -161.800729 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -559.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208699 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.780 local terms energy: -142.435034 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -537.172660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555584 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -139.883 Base-Backbone interact. energy: -1.455 local terms energy: -146.847606 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -40.613 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -522.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.079294 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -139.764 Base-Backbone interact. energy: -1.332 local terms energy: -141.137661 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -484.090754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.090754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.577487 (E_RNA) where: Base-Base interactions energy: -329.144 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.779 local terms energy: -154.654675 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -495.353662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.660892 (E_RNA) where: Base-Base interactions energy: -360.190 where: short stacking energy: -131.785 Base-Backbone interact. energy: -1.247 local terms energy: -135.223825 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -436.155270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.155270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.251413 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.443 local terms energy: -123.626093 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -24.845 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -448.948507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.144010 (E_RNA) where: Base-Base interactions energy: -335.780 where: short stacking energy: -128.549 Base-Backbone interact. energy: 0.185 local terms energy: -113.549220 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -586.292103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486475 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -157.151 Base-Backbone interact. energy: 0.344 local terms energy: -162.288400 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.425746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142769 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -152.226 Base-Backbone interact. energy: 1.055 local terms energy: -166.300912 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -42.806 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -574.782048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296812 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -145.304 Base-Backbone interact. energy: -1.519 local terms energy: -166.260304 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -38.427 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -550.521373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707565 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -147.838 Base-Backbone interact. energy: -1.738 local terms energy: -147.141887 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -543.887145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.887145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212604 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -144.886 Base-Backbone interact. energy: -1.583 local terms energy: -158.017984 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -542.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745173 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.489 local terms energy: -144.140275 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -465.886284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.163932 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.109 local terms energy: -140.270800 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -490.886952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780125 (E_RNA) where: Base-Base interactions energy: -351.412 where: short stacking energy: -129.787 Base-Backbone interact. energy: -1.417 local terms energy: -139.950801 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -38.531 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -439.172697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.172697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.058700 (E_RNA) where: Base-Base interactions energy: -314.169 where: short stacking energy: -114.450 Base-Backbone interact. energy: -1.271 local terms energy: -124.618640 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -29.065 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -450.236982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.236982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.355938 (E_RNA) where: Base-Base interactions energy: -332.421 where: short stacking energy: -122.483 Base-Backbone interact. energy: 0.677 local terms energy: -120.611806 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -21.180 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -594.561240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522208 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -158.964 Base-Backbone interact. energy: 0.525 local terms energy: -162.816746 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -567.192742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.834443 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -158.195 Base-Backbone interact. energy: 0.960 local terms energy: -170.379427 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -567.149095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520175 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -154.455 Base-Backbone interact. energy: -1.661 local terms energy: -147.141533 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -567.062053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.062053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115614 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.618 local terms energy: -159.949203 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.054 (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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -548.831617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562020 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -144.647 Base-Backbone interact. energy: -1.650 local terms energy: -155.151306 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -527.389937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592292 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -140.123 Base-Backbone interact. energy: 0.045 local terms energy: -138.194333 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -520.810853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.526905 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.109 local terms energy: -150.709663 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -465.492038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.492038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.468742 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.131 local terms energy: -151.451905 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -434.009648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.009648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.556102 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -120.176 Base-Backbone interact. energy: -2.115 local terms energy: -120.196580 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -435.805969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.805969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.303793 (E_RNA) where: Base-Base interactions energy: -313.176 where: short stacking energy: -116.410 Base-Backbone interact. energy: 0.591 local terms energy: -123.719680 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -599.061555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474589 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.591 local terms energy: -172.451425 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -589.605931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.605931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279993 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -156.580 Base-Backbone interact. energy: -1.638 local terms energy: -164.138778 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -577.532050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382557 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.944 local terms energy: -155.120060 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -555.149457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.149457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417079 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.184 local terms energy: -153.634218 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.220020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685987 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -149.691 Base-Backbone interact. energy: -1.632 local terms energy: -153.449456 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -542.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830479 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -141.390 Base-Backbone interact. energy: -1.532 local terms energy: -143.132070 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -531.094061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578014 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.004 local terms energy: -153.981167 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -451.456463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.456463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.891497 (E_RNA) where: Base-Base interactions energy: -315.935 where: short stacking energy: -127.197 Base-Backbone interact. energy: -1.118 local terms energy: -134.838967 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -434.218576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.218576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462737 (E_RNA) where: Base-Base interactions energy: -319.462 where: short stacking energy: -112.304 Base-Backbone interact. energy: 4.397 local terms energy: -119.398159 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -412.816569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.816569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.104092 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -104.547 Base-Backbone interact. energy: 2.856 local terms energy: -110.586748 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 1.288 (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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -595.338220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664348 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -163.551 Base-Backbone interact. energy: -1.479 local terms energy: -161.739731 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -43.292 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -588.711544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.711544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390379 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -156.849 Base-Backbone interact. energy: -1.904 local terms energy: -169.819055 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.920 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -567.345908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424093 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -154.569 Base-Backbone interact. energy: -1.926 local terms energy: -162.069648 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -565.667798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.667798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.473127 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -158.928 Base-Backbone interact. energy: -2.010 local terms energy: -153.091951 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -48.537 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -541.628854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.628854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795489 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -146.207 Base-Backbone interact. energy: -1.641 local terms energy: -145.521888 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.167 (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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -535.372213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.372213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.044137 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -141.527 Base-Backbone interact. energy: -1.419 local terms energy: -148.603934 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -517.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.664273 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.121 local terms energy: -145.613341 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -474.277959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.277959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.274373 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -151.495 Base-Backbone interact. energy: -1.055 local terms energy: -140.077495 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -464.917538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.917538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.578883 (E_RNA) where: Base-Base interactions energy: -335.182 where: short stacking energy: -127.723 Base-Backbone interact. energy: -1.383 local terms energy: -129.014018 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -395.001778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710851 (E_RNA) where: Base-Base interactions energy: -281.890 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.899 local terms energy: -113.921625 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -598.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928472 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -156.109 Base-Backbone interact. energy: 0.087 local terms energy: -165.919011 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -589.084365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800089 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -162.254 Base-Backbone interact. energy: -2.614 local terms energy: -171.230213 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -550.040368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.451701 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.943 local terms energy: -148.026881 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -563.922666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.922666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340727 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -154.558 Base-Backbone interact. energy: 0.055 local terms energy: -161.061537 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -538.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257324 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.260 local terms energy: -149.118974 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -542.328030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.328030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379450 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -143.470 Base-Backbone interact. energy: -1.380 local terms energy: -150.493952 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -506.931413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.931413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.186457 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -137.321 Base-Backbone interact. energy: -1.534 local terms energy: -135.131957 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -460.519731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.519731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.711270 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.849 local terms energy: -109.791698 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -419.899115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.899115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.805296 (E_RNA) where: Base-Base interactions energy: -296.907 where: short stacking energy: -110.701 Base-Backbone interact. energy: 1.544 local terms energy: -125.442885 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -440.446488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502765 (E_RNA) where: Base-Base interactions energy: -316.049 where: short stacking energy: -113.702 Base-Backbone interact. energy: 0.344 local terms energy: -125.797719 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -598.299644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035978 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -156.387 Base-Backbone interact. energy: 1.298 local terms energy: -169.072300 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -580.997878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808110 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -158.607 Base-Backbone interact. energy: 2.881 local terms energy: -150.122868 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -580.083371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360269 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -161.213 Base-Backbone interact. energy: 2.427 local terms energy: -166.326597 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.567 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -569.304666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886101 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.026 local terms energy: -161.569848 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -535.927317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.606452 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -145.514 Base-Backbone interact. energy: -1.124 local terms energy: -151.961351 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -39.352 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: 362 Temperature: 1.150000 Total energy: -554.275576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082563 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -153.947 Base-Backbone interact. energy: 2.296 local terms energy: -151.298314 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -528.374473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.374473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551404 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.907 local terms energy: -148.278037 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -457.036649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.036649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.476389 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -120.690 Base-Backbone interact. energy: 0.251 local terms energy: -131.296383 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -439.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.700049 (E_RNA) where: Base-Base interactions energy: -318.283 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.915 local terms energy: -120.501821 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -437.835358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.715547 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -123.618 Base-Backbone interact. energy: 0.330 local terms energy: -123.441224 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -591.200600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994765 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -155.745 Base-Backbone interact. energy: -1.756 local terms energy: -163.990941 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.984 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -583.531875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226913 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -151.173 Base-Backbone interact. energy: -1.933 local terms energy: -163.141006 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -568.883393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216093 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.921 local terms energy: -167.137334 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.641 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -546.723208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.049534 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -143.518 Base-Backbone interact. energy: -2.333 local terms energy: -157.019721 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -45.288 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -545.218808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383948 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -137.262 Base-Backbone interact. energy: -1.842 local terms energy: -151.045434 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -40.614 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -555.742586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937897 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -155.112 Base-Backbone interact. energy: 0.493 local terms energy: -158.638189 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.559 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -534.528963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.528963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600110 (E_RNA) where: Base-Base interactions energy: -385.773 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.674 local terms energy: -149.153469 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -432.202169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.202169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.553784 (E_RNA) where: Base-Base interactions energy: -316.343 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.793 local terms energy: -115.417871 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -443.118573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.118573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.753932 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -121.763 Base-Backbone interact. energy: 1.795 local terms energy: -125.035548 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -445.972132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.972132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.914802 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.917 local terms energy: -125.932270 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -590.263271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681351 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -160.183 Base-Backbone interact. energy: -1.539 local terms energy: -174.303897 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -586.991877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711401 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -159.837 Base-Backbone interact. energy: 0.459 local terms energy: -155.784006 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -556.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900203 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -153.008 Base-Backbone interact. energy: -1.548 local terms energy: -146.836787 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -533.242712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942559 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -136.817 Base-Backbone interact. energy: -2.077 local terms energy: -152.911804 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -541.875670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.921425 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -140.196 Base-Backbone interact. energy: -1.689 local terms energy: -151.016936 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -564.726255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961733 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -148.530 Base-Backbone interact. energy: -1.123 local terms energy: -154.919269 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -535.265419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.265419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053165 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.713 local terms energy: -138.629176 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -40.968 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: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -419.033999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.033999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.782339 (E_RNA) where: Base-Base interactions energy: -304.144 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.227 local terms energy: -115.412244 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -448.741276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.390129 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -122.226 Base-Backbone interact. energy: 0.671 local terms energy: -128.270324 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -424.592320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.592320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.246466 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.059 local terms energy: -135.197535 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -590.264960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387244 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.879 local terms energy: -169.185633 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -47.128 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -582.852248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960469 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -154.712 Base-Backbone interact. energy: -1.382 local terms energy: -163.861861 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.705 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: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -561.566245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.358559 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -148.123 Base-Backbone interact. energy: -1.575 local terms energy: -150.693004 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -548.188669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.384793 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -142.403 Base-Backbone interact. energy: -1.157 local terms energy: -144.683190 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -41.774 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -541.885431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.885431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543996 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -147.976 Base-Backbone interact. energy: 0.249 local terms energy: -150.100426 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -539.912984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252291 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -150.974 Base-Backbone interact. energy: -1.856 local terms energy: -140.899120 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -537.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339605 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.775 local terms energy: -147.965827 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -430.102925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.534493 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -107.695 Base-Backbone interact. energy: 0.096 local terms energy: -128.732073 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -422.816907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.816907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.124748 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.692 local terms energy: -117.461454 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -423.825974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.522438 (E_RNA) where: Base-Base interactions energy: -305.714 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.389 local terms energy: -122.419202 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -580.737823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024220 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -160.953 Base-Backbone interact. energy: -1.432 local terms energy: -166.023760 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -47.754 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -585.475903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041265 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.530 local terms energy: -171.731777 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -561.859756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.998564 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -155.184 Base-Backbone interact. energy: -1.274 local terms energy: -163.517342 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 1.139 (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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -559.844627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484856 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.767 local terms energy: -153.848102 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -548.046660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419567 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.977 local terms energy: -153.657524 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -528.137293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.137293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.909396 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.975 local terms energy: -137.217427 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -531.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862593 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -142.795 Base-Backbone interact. energy: -1.153 local terms energy: -133.998271 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.128 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -443.159776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.159776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.525664 (E_RNA) where: Base-Base interactions energy: -321.279 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.512 local terms energy: -121.734290 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -446.923737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.923737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.315036 (E_RNA) where: Base-Base interactions energy: -299.113 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.246 local terms energy: -152.956449 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -416.094228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.094228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.141242 (E_RNA) where: Base-Base interactions energy: -294.927 where: short stacking energy: -111.518 Base-Backbone interact. energy: 1.217 local terms energy: -123.430879 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -25.765 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -589.102044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467322 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -165.327 Base-Backbone interact. energy: -1.611 local terms energy: -165.778701 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.753 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -583.022326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259653 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -156.946 Base-Backbone interact. energy: -1.347 local terms energy: -161.122677 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -576.231618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457719 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.239 local terms energy: -163.622990 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -548.829562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023281 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -148.342 Base-Backbone interact. energy: -1.781 local terms energy: -141.382214 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.736833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106594 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -149.008 Base-Backbone interact. energy: -1.153 local terms energy: -148.947776 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -528.573658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.573658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798075 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.141 local terms energy: -150.517887 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -521.871380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.871380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981354 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.707 local terms energy: -156.261064 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.110 (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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -417.747167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.747167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.843788 (E_RNA) where: Base-Base interactions energy: -287.427 where: short stacking energy: -111.641 Base-Backbone interact. energy: 0.639 local terms energy: -133.055932 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -28.359 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -434.976774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.976774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.819673 (E_RNA) where: Base-Base interactions energy: -301.147 where: short stacking energy: -111.732 Base-Backbone interact. energy: 1.247 local terms energy: -135.920421 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -415.066258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538437 (E_RNA) where: Base-Base interactions energy: -302.703 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.820 local terms energy: -114.014898 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -22.092 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -601.057376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843643 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.394 local terms energy: -162.219222 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.286886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.286886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915992 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -155.002 Base-Backbone interact. energy: 1.297 local terms energy: -174.555176 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -573.032418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077940 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -150.457 Base-Backbone interact. energy: -1.011 local terms energy: -172.756343 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -549.698962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821874 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.926 local terms energy: -146.181763 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -540.114324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.114324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673543 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.204 local terms energy: -148.298595 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -544.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617071 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -149.398 Base-Backbone interact. energy: -1.482 local terms energy: -144.973683 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -523.413071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842298 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.157 local terms energy: -146.256760 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -433.818371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.818371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.129637 (E_RNA) where: Base-Base interactions energy: -322.653 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.438 local terms energy: -116.038998 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 5.311 (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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -413.905626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.682575 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -115.538 Base-Backbone interact. energy: -1.071 local terms energy: -105.602396 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -21.686 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -425.965444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.965444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.086465 (E_RNA) where: Base-Base interactions energy: -314.823 where: short stacking energy: -119.752 Base-Backbone interact. energy: -1.872 local terms energy: -111.391479 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -27.538 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.362237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573790 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.857 local terms energy: -168.053356 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -45.603 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -576.671269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550342 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -156.010 Base-Backbone interact. energy: -2.131 local terms energy: -167.695490 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -558.160229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601297 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -158.708 Base-Backbone interact. energy: 0.668 local terms energy: -156.131492 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -537.077018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.077018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477004 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.915 local terms energy: -146.347907 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -554.279098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993271 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.052 local terms energy: -146.715320 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -529.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815922 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -145.057 Base-Backbone interact. energy: -2.089 local terms energy: -150.059752 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -523.267296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485438 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.418 local terms energy: -137.233358 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -452.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.008567 (E_RNA) where: Base-Base interactions energy: -337.684 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.402 local terms energy: -115.922253 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -25.707 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -426.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.830256 (E_RNA) where: Base-Base interactions energy: -297.144 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.665 local terms energy: -133.021265 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. 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: -407.871531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.871531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391943 (E_RNA) where: Base-Base interactions energy: -316.953 where: short stacking energy: -102.241 Base-Backbone interact. energy: 2.217 local terms energy: -93.656599 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -584.758138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213007 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.543 local terms energy: -158.662410 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -583.916614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220653 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -157.978 Base-Backbone interact. energy: -1.106 local terms energy: -152.734779 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -46.857 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -559.316575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639304 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -159.875 Base-Backbone interact. energy: -2.131 local terms energy: -155.381033 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -543.833562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354128 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.335 local terms energy: -150.976414 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -538.266907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811978 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -142.065 Base-Backbone interact. energy: -1.057 local terms energy: -140.383687 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799398 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -139.119 Base-Backbone interact. energy: 0.066 local terms energy: -145.522836 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -542.011238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570348 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -148.947 Base-Backbone interact. energy: 0.897 local terms energy: -140.091382 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -427.835176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.835176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.849995 (E_RNA) where: Base-Base interactions energy: -307.530 where: short stacking energy: -116.233 Base-Backbone interact. energy: -1.016 local terms energy: -120.303744 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -447.233185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.233185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404370 (E_RNA) where: Base-Base interactions energy: -322.812 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.081 local terms energy: -124.511149 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -425.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.419071 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.240 local terms energy: -121.843365 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -21.316 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -593.996873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467623 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -156.404 Base-Backbone interact. energy: 1.907 local terms energy: -164.479266 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -591.676514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317616 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.694 local terms energy: -168.725964 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -551.609363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.609363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015572 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -152.849 Base-Backbone interact. energy: -1.109 local terms energy: -157.098879 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -550.874682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947539 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -148.543 Base-Backbone interact. energy: -2.562 local terms energy: -164.468251 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -519.730604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913931 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.904 local terms energy: -151.899277 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.988 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -539.911462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.326872 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.240 local terms energy: -153.158716 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -534.020959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.020959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497288 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.315 local terms energy: -128.932792 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -44.888 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -460.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114920 (E_RNA) where: Base-Base interactions energy: -326.300 where: short stacking energy: -134.830 Base-Backbone interact. energy: 0.996 local terms energy: -135.811359 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -424.737213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.737213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.390859 (E_RNA) where: Base-Base interactions energy: -294.651 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.676 local terms energy: -130.063319 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -430.664124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.664124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.550418 (E_RNA) where: Base-Base interactions energy: -320.623 where: short stacking energy: -114.570 Base-Backbone interact. energy: 1.712 local terms energy: -113.639375 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.737062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348427 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -155.928 Base-Backbone interact. energy: 0.016 local terms energy: -173.769149 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -578.507461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984323 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -161.976 Base-Backbone interact. energy: 0.008 local terms energy: -155.997149 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -572.661170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336030 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -159.617 Base-Backbone interact. energy: -2.063 local terms energy: -167.604809 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.339 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -548.978518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751324 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -141.382 Base-Backbone interact. energy: -0.954 local terms energy: -155.108640 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -549.674763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464572 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.959 local terms energy: -162.128515 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -515.080681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825747 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -130.856 Base-Backbone interact. energy: -2.047 local terms energy: -143.706038 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -533.575625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831205 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -142.870 Base-Backbone interact. energy: -1.112 local terms energy: -144.873590 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -462.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.500767 (E_RNA) where: Base-Base interactions energy: -340.866 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.921 local terms energy: -120.713450 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -445.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.719294 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.008 local terms energy: -129.246016 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -387.602232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.602232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590743 (E_RNA) where: Base-Base interactions energy: -278.077 where: short stacking energy: -95.418 Base-Backbone interact. energy: 0.495 local terms energy: -111.008488 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.218276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798310 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.839 local terms energy: -161.751884 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -593.329549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.329549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448299 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -161.911 Base-Backbone interact. energy: -1.793 local terms energy: -166.873488 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -565.708725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113581 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -149.474 Base-Backbone interact. energy: -1.306 local terms energy: -164.120341 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -47.385 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: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -564.246034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159834 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -154.583 Base-Backbone interact. energy: -1.078 local terms energy: -150.142751 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -551.263700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.263700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908176 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.792 local terms energy: -153.467121 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -526.799016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.799016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387518 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -144.052 Base-Backbone interact. energy: -1.354 local terms energy: -152.059543 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -524.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763845 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -140.101 Base-Backbone interact. energy: -1.171 local terms energy: -141.539320 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -469.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.714970 (E_RNA) where: Base-Base interactions energy: -331.088 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.630 local terms energy: -137.996730 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -419.462228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.462228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.861566 (E_RNA) where: Base-Base interactions energy: -291.556 where: short stacking energy: -117.254 Base-Backbone interact. energy: 1.259 local terms energy: -130.564059 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -410.928675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.928675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.181396 (E_RNA) where: Base-Base interactions energy: -286.230 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.500 local terms energy: -125.451518 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -32.396 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -600.120633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284093 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.771 local terms energy: -162.699424 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.661 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -584.764432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214161 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.692 local terms energy: -155.005217 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.425936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240932 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -159.031 Base-Backbone interact. energy: -1.029 local terms energy: -153.430124 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -48.299 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -557.140019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.140019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.884682 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -155.889 Base-Backbone interact. energy: -1.197 local terms energy: -160.207582 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -538.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726565 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -144.479 Base-Backbone interact. energy: -1.955 local terms energy: -140.979520 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.117 (S_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: 374 Temperature: 1.150000 Total energy: -538.035697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364441 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -145.895 Base-Backbone interact. energy: -1.166 local terms energy: -147.849797 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -527.345102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.967824 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -142.774 Base-Backbone interact. energy: -1.184 local terms energy: -138.818262 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -458.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.270335 (E_RNA) where: Base-Base interactions energy: -317.014 where: short stacking energy: -130.284 Base-Backbone interact. energy: 0.501 local terms energy: -142.757701 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -439.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.580521 (E_RNA) where: Base-Base interactions energy: -323.651 where: short stacking energy: -118.270 Base-Backbone interact. energy: 4.982 local terms energy: -123.911754 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -416.989159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.989159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.850694 (E_RNA) where: Base-Base interactions energy: -293.681 where: short stacking energy: -101.884 Base-Backbone interact. energy: 0.468 local terms energy: -125.637527 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -22.738 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -593.480969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.480969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642286 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -157.094 Base-Backbone interact. energy: -1.216 local terms energy: -167.303345 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -46.151 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -574.334491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927171 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -144.855 Base-Backbone interact. energy: -1.122 local terms energy: -152.568047 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -558.950184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537967 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -154.460 Base-Backbone interact. energy: 1.238 local terms energy: -154.052803 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -553.127947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349008 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.595 local terms energy: -150.575470 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -560.332782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805920 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -154.632 Base-Backbone interact. energy: -1.385 local terms energy: -150.111504 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -519.943385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516444 (E_RNA) where: Base-Base interactions energy: -370.281 where: short stacking energy: -149.205 Base-Backbone interact. energy: -1.670 local terms energy: -148.564652 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -527.763680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.816289 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -144.839 Base-Backbone interact. energy: 0.841 local terms energy: -136.946654 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -460.315405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.315405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.471862 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -127.705 Base-Backbone interact. energy: -1.141 local terms energy: -130.411992 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.156 (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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -464.568553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.568553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.460811 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.364 local terms energy: -149.227865 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -431.240609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.240609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.431801 (E_RNA) where: Base-Base interactions energy: -321.118 where: short stacking energy: -129.909 Base-Backbone interact. energy: 6.572 local terms energy: -117.885815 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -605.141324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369851 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -160.308 Base-Backbone interact. energy: 0.613 local terms energy: -169.689620 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -567.738977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344407 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.180 local terms energy: -157.015721 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -41.642 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -563.124386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054993 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -152.074 Base-Backbone interact. energy: -2.941 local terms energy: -156.247353 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.109 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -573.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420984 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -149.264 Base-Backbone interact. energy: -1.583 local terms energy: -165.986933 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -550.045103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511240 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.750 local terms energy: -146.960568 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -540.044998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184314 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.964 local terms energy: -146.552188 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -474.888937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.888937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.040429 (E_RNA) where: Base-Base interactions energy: -340.414 where: short stacking energy: -127.480 Base-Backbone interact. energy: 0.168 local terms energy: -134.793801 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -499.604678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728717 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -122.622 Base-Backbone interact. energy: -1.104 local terms energy: -128.735913 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -438.968822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.968822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.267677 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.303 local terms energy: -139.070396 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -423.455529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.455529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.064973 (E_RNA) where: Base-Base interactions energy: -296.793 where: short stacking energy: -115.597 Base-Backbone interact. energy: 1.040 local terms energy: -129.312332 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -30.185 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -603.460564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.460564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903549 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -151.950 Base-Backbone interact. energy: -1.048 local terms energy: -167.978747 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -569.972114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830182 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -155.723 Base-Backbone interact. energy: -1.115 local terms energy: -165.440810 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -567.188067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729780 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -153.202 Base-Backbone interact. energy: -1.329 local terms energy: -156.384277 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -569.204361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374052 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -156.862 Base-Backbone interact. energy: -1.838 local terms energy: -164.198148 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -43.629 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.460265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.447320 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -150.306 Base-Backbone interact. energy: 0.213 local terms energy: -163.547050 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.115 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -506.068920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.068920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657988 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -136.162 Base-Backbone interact. energy: 0.247 local terms energy: -142.924683 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -466.279383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.279383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.491371 (E_RNA) where: Base-Base interactions energy: -338.622 where: short stacking energy: -124.914 Base-Backbone interact. energy: 0.694 local terms energy: -128.563894 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -461.735217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.735217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.277593 (E_RNA) where: Base-Base interactions energy: -327.047 where: short stacking energy: -142.156 Base-Backbone interact. energy: 1.463 local terms energy: -136.693586 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -478.135927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.838817 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -132.441 Base-Backbone interact. energy: 1.215 local terms energy: -126.131253 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -446.385349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.238496 (E_RNA) where: Base-Base interactions energy: -336.461 where: short stacking energy: -122.917 Base-Backbone interact. energy: 7.550 local terms energy: -118.326970 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -30.262 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -584.668425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285282 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.193 local terms energy: -171.575898 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -48.008 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -589.414103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189213 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -163.893 Base-Backbone interact. energy: -1.775 local terms energy: -167.877183 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -583.262467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576330 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -169.600 Base-Backbone interact. energy: -1.212 local terms energy: -157.555577 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -551.086503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597848 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -138.117 Base-Backbone interact. energy: 0.772 local terms energy: -161.994567 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -567.712041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000723 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -158.603 Base-Backbone interact. energy: -1.728 local terms energy: -162.297517 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -506.548041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.548041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.302394 (E_RNA) where: Base-Base interactions energy: -376.293 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.766 local terms energy: -130.243208 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -478.211911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.211911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861634 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.558 local terms energy: -147.434724 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -472.783424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.529500 (E_RNA) where: Base-Base interactions energy: -337.478 where: short stacking energy: -123.635 Base-Backbone interact. energy: -1.242 local terms energy: -134.809801 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -452.489131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.489131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.496192 (E_RNA) where: Base-Base interactions energy: -327.301 where: short stacking energy: -113.948 Base-Backbone interact. energy: 2.228 local terms energy: -128.423692 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -22.864 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -471.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.082002 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.936 local terms energy: -128.195049 where: bonds (distance) C4'-P energy: -7.964 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -40.759 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -584.954141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131687 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -148.843 Base-Backbone interact. energy: -2.000 local terms energy: -174.863377 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -589.592536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.432657 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.773 local terms energy: -157.964203 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -45.700 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -570.357285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520607 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -152.922 Base-Backbone interact. energy: -1.132 local terms energy: -155.940742 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -561.958985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375626 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -158.767 Base-Backbone interact. energy: 0.555 local terms energy: -151.136454 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -526.340912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.340912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315326 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -141.693 Base-Backbone interact. energy: -1.212 local terms energy: -148.838365 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -38.275 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -501.905556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662203 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -135.797 Base-Backbone interact. energy: -2.244 local terms energy: -134.204637 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -486.591614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.591614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.951736 (E_RNA) where: Base-Base interactions energy: -341.068 where: short stacking energy: -143.403 Base-Backbone interact. energy: 4.067 local terms energy: -150.949972 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -464.178827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.567420 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -117.956 Base-Backbone interact. energy: -1.113 local terms energy: -122.139628 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -29.379 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -456.701589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.701589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.187905 (E_RNA) where: Base-Base interactions energy: -337.021 where: short stacking energy: -127.097 Base-Backbone interact. energy: -1.586 local terms energy: -118.580560 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -463.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.163458 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.234 local terms energy: -118.298008 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768499 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.528 local terms energy: -159.899594 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -576.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906374 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -161.885 Base-Backbone interact. energy: 0.930 local terms energy: -155.994471 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -582.304914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.304914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059690 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.087 local terms energy: -149.947710 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -43.893 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -565.201718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920158 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -155.132 Base-Backbone interact. energy: -1.776 local terms energy: -159.002919 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -527.315058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981086 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.752 local terms energy: -150.324410 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -527.626733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.626733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957566 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -146.713 Base-Backbone interact. energy: -1.149 local terms energy: -142.696648 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -463.338760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.338760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.464795 (E_RNA) where: Base-Base interactions energy: -347.542 where: short stacking energy: -132.408 Base-Backbone interact. energy: 2.366 local terms energy: -122.288296 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -28.098 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -463.114429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.114429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.473413 (E_RNA) where: Base-Base interactions energy: -324.650 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.583 local terms energy: -138.240551 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -461.503559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.503559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.779170 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -115.421 Base-Backbone interact. energy: -1.158 local terms energy: -137.081341 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -449.774852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.774852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675192 (E_RNA) where: Base-Base interactions energy: -324.908 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.530 local terms energy: -125.236656 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.125 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.886600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.886600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692286 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -171.186 Base-Backbone interact. energy: -1.470 local terms energy: -165.316879 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.784 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -576.103965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219283 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -149.896 Base-Backbone interact. energy: -1.207 local terms energy: -158.060967 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -578.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850371 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -153.830 Base-Backbone interact. energy: -1.512 local terms energy: -168.074043 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -566.999826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325337 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -145.277 Base-Backbone interact. energy: -1.188 local terms energy: -156.450825 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -535.581320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.908152 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -146.458 Base-Backbone interact. energy: -1.601 local terms energy: -136.964476 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -469.240427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.240427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655028 (E_RNA) where: Base-Base interactions energy: -349.079 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.818 local terms energy: -120.758285 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -26.379 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -515.384644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880628 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.075 local terms energy: -130.692763 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -484.653290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.653290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216459 (E_RNA) where: Base-Base interactions energy: -339.595 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.656 local terms energy: -144.965181 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -463.893559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.622640 (E_RNA) where: Base-Base interactions energy: -329.396 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.847 local terms energy: -134.380087 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -431.405574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.405574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.121374 (E_RNA) where: Base-Base interactions energy: -310.545 where: short stacking energy: -122.519 Base-Backbone interact. energy: 2.768 local terms energy: -124.344528 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -579.633426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324719 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.305 local terms energy: -162.441071 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.255401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835765 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -160.538 Base-Backbone interact. energy: 0.285 local terms energy: -167.659041 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -582.712227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910961 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -161.147 Base-Backbone interact. energy: 0.121 local terms energy: -164.651549 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -545.772754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941453 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.676 local terms energy: -152.163828 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -567.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018329 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.772 local terms energy: -160.559904 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -476.061839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.061839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.522463 (E_RNA) where: Base-Base interactions energy: -350.556 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.067 local terms energy: -125.899868 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -529.914425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.486349 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -132.795 Base-Backbone interact. energy: -1.479 local terms energy: -153.234275 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -467.861403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.861403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.223808 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.611 local terms energy: -136.976035 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -442.464450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.464450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.676106 (E_RNA) where: Base-Base interactions energy: -326.840 where: short stacking energy: -116.262 Base-Backbone interact. energy: 2.953 local terms energy: -118.788481 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -441.367911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.797164 (E_RNA) where: Base-Base interactions energy: -308.312 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.529 local terms energy: -132.956554 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -578.024727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.627890 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -155.477 Base-Backbone interact. energy: -1.309 local terms energy: -161.793157 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -583.600500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417994 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.742 local terms energy: -170.079373 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -574.479042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069566 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.251 local terms energy: -165.399744 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -558.994587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189325 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -153.114 Base-Backbone interact. energy: -1.174 local terms energy: -155.533141 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -529.889172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.889172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.257530 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.939 local terms energy: -147.018188 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -534.770996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.259849 (E_RNA) where: Base-Base interactions energy: -385.520 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.855 local terms energy: -148.885681 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -455.822132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.822132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.288320 (E_RNA) where: Base-Base interactions energy: -333.923 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.042 local terms energy: -122.323584 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -465.225080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.225080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.011760 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -132.679 Base-Backbone interact. energy: 2.949 local terms energy: -131.632632 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -27.571 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -447.754774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.754774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.170136 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -116.695 Base-Backbone interact. energy: -1.030 local terms energy: -126.846837 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -440.619136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.619136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.257394 (E_RNA) where: Base-Base interactions energy: -322.389 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.041 local terms energy: -118.827984 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.146244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851673 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -159.024 Base-Backbone interact. energy: 1.287 local terms energy: -162.564987 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -581.122862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629941 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -153.797 Base-Backbone interact. energy: -1.921 local terms energy: -159.478395 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -572.030706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753460 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -147.011 Base-Backbone interact. energy: -1.406 local terms energy: -163.978805 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -533.389484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066859 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -135.351 Base-Backbone interact. energy: -3.194 local terms energy: -144.949096 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -548.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593875 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -137.183 Base-Backbone interact. energy: -1.350 local terms energy: -145.578282 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.556 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -534.788283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592474 (E_RNA) where: Base-Base interactions energy: -373.018 where: short stacking energy: -140.465 Base-Backbone interact. energy: -2.706 local terms energy: -159.868603 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -475.735292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265148 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -132.021 Base-Backbone interact. energy: 0.340 local terms energy: -131.221550 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -472.404423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.404423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756805 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -130.337 Base-Backbone interact. energy: -1.922 local terms energy: -118.784482 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -441.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.200996 (E_RNA) where: Base-Base interactions energy: -314.806 where: short stacking energy: -118.601 Base-Backbone interact. energy: -1.625 local terms energy: -125.770665 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -426.801118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.894894 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -116.952 Base-Backbone interact. energy: 0.360 local terms energy: -129.628357 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.268797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658892 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -158.885 Base-Backbone interact. energy: -1.626 local terms energy: -166.071195 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.678 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -576.998770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353502 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -158.026 Base-Backbone interact. energy: 0.329 local terms energy: -156.979391 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -45.710 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -562.836907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559261 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -143.067 Base-Backbone interact. energy: -1.030 local terms energy: -167.555437 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -582.315449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454121 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -169.081 Base-Backbone interact. energy: -1.854 local terms energy: -160.845605 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -546.485907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.344240 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.872 local terms energy: -157.536276 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -516.168988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.168988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.919786 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -138.848 Base-Backbone interact. energy: -2.039 local terms energy: -143.437852 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -461.482161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.482161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.143885 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -120.358 Base-Backbone interact. energy: 2.646 local terms energy: -138.179353 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -451.018673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.220051 (E_RNA) where: Base-Base interactions energy: -332.125 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.569 local terms energy: -119.525966 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -467.420531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.420531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.161058 (E_RNA) where: Base-Base interactions energy: -332.323 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.044 local terms energy: -135.793562 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -425.458046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.458046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.563649 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.571 local terms energy: -130.406104 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -602.140942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182080 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -161.227 Base-Backbone interact. energy: 2.587 local terms energy: -173.943283 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -583.305992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778699 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.934 local terms energy: -156.721032 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -568.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.285972 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.950 local terms energy: -159.432097 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -555.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038245 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -140.945 Base-Backbone interact. energy: -2.687 local terms energy: -160.882674 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -554.732833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203695 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -149.979 Base-Backbone interact. energy: -1.882 local terms energy: -158.246375 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -511.728212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.728212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.829490 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -138.131 Base-Backbone interact. energy: -1.422 local terms energy: -132.896721 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -467.238931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.238931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.608701 (E_RNA) where: Base-Base interactions energy: -339.237 where: short stacking energy: -128.568 Base-Backbone interact. energy: 1.839 local terms energy: -133.210609 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -25.810 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -450.469691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.469691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159548 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -125.196 Base-Backbone interact. energy: 1.165 local terms energy: -120.644019 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -29.411 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -440.735385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.991852 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -122.842 Base-Backbone interact. energy: -1.067 local terms energy: -133.111299 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -449.160414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.160414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.783762 (E_RNA) where: Base-Base interactions energy: -310.348 where: short stacking energy: -109.031 Base-Backbone interact. energy: 0.114 local terms energy: -139.550293 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.278003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727606 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -154.610 Base-Backbone interact. energy: -1.261 local terms energy: -170.909583 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -46.691 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -577.716695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968774 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -156.462 Base-Backbone interact. energy: -2.501 local terms energy: -150.647899 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -46.090 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -553.251428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755180 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.852 local terms energy: -141.515469 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -562.129284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965236 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -145.549 Base-Backbone interact. energy: 0.599 local terms energy: -157.745687 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -553.907397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691711 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -150.733 Base-Backbone interact. energy: 1.206 local terms energy: -159.672403 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.189 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -497.227698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.527378 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.315 local terms energy: -137.152991 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -491.275773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.275773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.742347 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -131.490 Base-Backbone interact. energy: -1.636 local terms energy: -118.082723 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -33.751 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -463.831882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860828 (E_RNA) where: Base-Base interactions energy: -324.752 where: short stacking energy: -136.225 Base-Backbone interact. energy: 0.212 local terms energy: -140.320596 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -442.862473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.862473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.057727 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -115.715 Base-Backbone interact. energy: -1.437 local terms energy: -114.296771 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -24.995 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -445.238391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.238391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.749139 (E_RNA) where: Base-Base interactions energy: -321.414 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.651 local terms energy: -125.684830 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -574.606738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035097 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.483 local terms energy: -156.891150 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -595.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609560 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.511 local terms energy: -168.505972 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -574.556305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269630 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -152.154 Base-Backbone interact. energy: -1.013 local terms energy: -164.245415 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -565.507899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856052 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.638 local terms energy: -155.131727 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -563.025674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.025674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535429 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -154.498 Base-Backbone interact. energy: -1.161 local terms energy: -159.693981 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -461.650437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.650437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.368792 (E_RNA) where: Base-Base interactions energy: -337.576 where: short stacking energy: -117.325 Base-Backbone interact. energy: -1.220 local terms energy: -123.572132 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -514.333902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.812493 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -140.197 Base-Backbone interact. energy: 2.973 local terms energy: -143.467615 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.127 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -463.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.805436 (E_RNA) where: Base-Base interactions energy: -315.481 where: short stacking energy: -133.046 Base-Backbone interact. energy: 1.616 local terms energy: -149.939899 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -468.107066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.107066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378987 (E_RNA) where: Base-Base interactions energy: -344.203 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.772 local terms energy: -123.404178 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -436.127708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.127708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.316432 (E_RNA) where: Base-Base interactions energy: -318.873 where: short stacking energy: -111.438 Base-Backbone interact. energy: 1.661 local terms energy: -120.103761 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -591.914203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066722 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.127 local terms energy: -169.279523 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -580.620946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526674 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -166.846 Base-Backbone interact. energy: -1.445 local terms energy: -147.664458 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -574.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.641521 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.574 local terms energy: -154.742044 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -561.821140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654456 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.301 local terms energy: -160.267223 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -544.973658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.973658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.160024 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.731 local terms energy: -144.833621 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -531.139824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.243648 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -145.958 Base-Backbone interact. energy: 0.483 local terms energy: -136.288055 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -472.861106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462381 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.316 local terms energy: -125.029383 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -485.651016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.193895 (E_RNA) where: Base-Base interactions energy: -363.608 where: short stacking energy: -123.756 Base-Backbone interact. energy: 0.851 local terms energy: -123.436233 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -450.317515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.317515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.792688 (E_RNA) where: Base-Base interactions energy: -315.620 where: short stacking energy: -140.923 Base-Backbone interact. energy: 0.216 local terms energy: -135.388735 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -432.637929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.637929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038303 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -108.109 Base-Backbone interact. energy: -1.035 local terms energy: -116.844425 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -600.213280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488779 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.982 local terms energy: -159.830104 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -577.957577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.957577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365259 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -155.374 Base-Backbone interact. energy: -2.595 local terms energy: -160.957961 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -582.753882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599660 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -158.689 Base-Backbone interact. energy: -1.847 local terms energy: -154.551177 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -47.794 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -568.571338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846457 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -158.279 Base-Backbone interact. energy: -1.933 local terms energy: -167.360958 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -521.623741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965278 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -141.043 Base-Backbone interact. energy: -1.892 local terms energy: -131.513946 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -546.612914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.612914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410536 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.997 local terms energy: -129.820310 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -43.220 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -500.027965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.938595 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -132.655 Base-Backbone interact. energy: -1.369 local terms energy: -126.753842 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -35.458 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -465.745225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630896 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -140.274 Base-Backbone interact. energy: 0.964 local terms energy: -122.500083 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -36.183 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -461.394655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.394655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.233804 (E_RNA) where: Base-Base interactions energy: -336.968 where: short stacking energy: -127.798 Base-Backbone interact. energy: 1.424 local terms energy: -126.690149 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -439.480060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.480060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268445 (E_RNA) where: Base-Base interactions energy: -303.884 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.797 local terms energy: -135.587586 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.252018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.101418 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -161.737 Base-Backbone interact. energy: -1.161 local terms energy: -166.494933 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -43.774 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -576.957850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325371 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.651 local terms energy: -164.543027 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.590 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -570.500611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789335 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -156.075 Base-Backbone interact. energy: -2.819 local terms energy: -153.621967 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -42.509 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -543.831941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758194 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -144.252 Base-Backbone interact. energy: -2.279 local terms energy: -153.036656 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -560.882883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712318 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.143 local terms energy: -153.974382 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -527.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.881674 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -147.252 Base-Backbone interact. energy: -1.334 local terms energy: -144.609759 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -36.562 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -505.588216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350808 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -141.672 Base-Backbone interact. energy: -2.139 local terms energy: -131.207210 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -38.246 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -478.342688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.342688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.017626 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -129.423 Base-Backbone interact. energy: 2.717 local terms energy: -144.654384 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -32.158 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -459.897849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.897849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.692446 (E_RNA) where: Base-Base interactions energy: -332.679 where: short stacking energy: -121.523 Base-Backbone interact. energy: 2.902 local terms energy: -130.914805 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -431.384929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.384929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.035714 (E_RNA) where: Base-Base interactions energy: -291.191 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.084 local terms energy: -140.760609 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -584.346793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536500 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -149.819 Base-Backbone interact. energy: 0.492 local terms energy: -163.359828 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -595.418317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773162 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -156.657 Base-Backbone interact. energy: -1.309 local terms energy: -159.088154 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.235 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -571.048895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725794 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -148.532 Base-Backbone interact. energy: -2.963 local terms energy: -147.904220 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -550.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264210 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -143.752 Base-Backbone interact. energy: -1.019 local terms energy: -164.774067 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -40.651 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -539.548962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.548962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636627 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.906 local terms energy: -147.468223 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -43.523 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -540.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983922 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -150.960 Base-Backbone interact. energy: -1.821 local terms energy: -150.545282 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -508.394545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.035223 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -138.973 Base-Backbone interact. energy: -1.025 local terms energy: -138.305941 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -457.189571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.189571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093625 (E_RNA) where: Base-Base interactions energy: -339.387 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.388 local terms energy: -119.318377 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -29.354 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -446.101951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.101951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.213370 (E_RNA) where: Base-Base interactions energy: -305.766 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.378 local terms energy: -140.069180 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -411.212694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.379214 (E_RNA) where: Base-Base interactions energy: -304.973 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.764 local terms energy: -109.642319 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.883370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.883370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606566 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -163.234 Base-Backbone interact. energy: -1.823 local terms energy: -166.534755 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.148562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782780 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -156.216 Base-Backbone interact. energy: -1.504 local terms energy: -175.024354 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.397 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -581.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935625 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -149.594 Base-Backbone interact. energy: 0.526 local terms energy: -165.059971 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -562.230393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750769 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -150.910 Base-Backbone interact. energy: -1.322 local terms energy: -160.087005 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -525.873754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.873754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656911 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -147.568 Base-Backbone interact. energy: 1.258 local terms energy: -144.795819 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -544.040158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454528 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -136.231 Base-Backbone interact. energy: -1.406 local terms energy: -156.047099 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -508.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174755 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -148.545 Base-Backbone interact. energy: -1.048 local terms energy: -127.400185 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -39.245 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -460.211732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.211732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.233189 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.824 local terms energy: -128.242093 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -455.614100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.614100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.106053 (E_RNA) where: Base-Base interactions energy: -347.067 where: short stacking energy: -127.320 Base-Backbone interact. energy: 4.962 local terms energy: -115.000775 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -23.324 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -434.288395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.288395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.853802 (E_RNA) where: Base-Base interactions energy: -305.300 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.269 local terms energy: -129.284315 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.246837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770295 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -151.677 Base-Backbone interact. energy: -1.059 local terms energy: -168.012330 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.403 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.841629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743451 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.739 local terms energy: -166.747186 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -576.053122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922917 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -159.067 Base-Backbone interact. energy: 1.414 local terms energy: -157.710962 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -568.912500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194759 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -152.980 Base-Backbone interact. energy: -1.390 local terms energy: -164.123741 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -536.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771880 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -154.735 Base-Backbone interact. energy: 0.568 local terms energy: -143.277901 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -40.610 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -529.942234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.942234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500372 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -138.248 Base-Backbone interact. energy: -1.102 local terms energy: -145.871404 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -505.429509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.429509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775168 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.393 local terms energy: -156.216168 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -459.401663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.401663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.027001 (E_RNA) where: Base-Base interactions energy: -310.217 where: short stacking energy: -128.928 Base-Backbone interact. energy: 2.365 local terms energy: -152.174468 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -447.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.316421 (E_RNA) where: Base-Base interactions energy: -338.905 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.235 local terms energy: -110.175577 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -419.394674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.394674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.986615 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.842 local terms energy: -114.924864 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -26.078 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -600.787169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659117 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.492 local terms energy: -165.197626 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -593.836888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860396 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -155.515 Base-Backbone interact. energy: -1.843 local terms energy: -156.651346 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -577.893392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640101 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -152.768 Base-Backbone interact. energy: -1.516 local terms energy: -169.072736 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -552.733528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061321 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.326 local terms energy: -154.505675 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -547.013846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.013846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969653 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -151.826 Base-Backbone interact. energy: -1.632 local terms energy: -144.555633 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -45.400 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -533.566366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.566366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.824419 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -143.651 Base-Backbone interact. energy: -1.570 local terms energy: -141.667374 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -39.035 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -531.113517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.113517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985248 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.135 local terms energy: -141.128979 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -473.661122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.661122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.371417 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.177 local terms energy: -127.457092 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -446.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.702094 (E_RNA) where: Base-Base interactions energy: -316.810 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.587 local terms energy: -129.305079 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -432.746399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.746399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.083877 (E_RNA) where: Base-Base interactions energy: -316.687 where: short stacking energy: -121.458 Base-Backbone interact. energy: 1.396 local terms energy: -118.792751 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -29.278 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -596.054731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272744 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.071 local terms energy: -165.035197 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -45.977 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -585.285567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026256 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -152.285 Base-Backbone interact. energy: -1.060 local terms energy: -170.784160 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -575.973473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870744 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.822 local terms energy: -157.890373 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -543.383296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.218604 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.789 local terms energy: -146.266853 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -40.972 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -547.840383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236228 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -144.279 Base-Backbone interact. energy: -1.133 local terms energy: -151.579271 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.820869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155889 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -145.667 Base-Backbone interact. energy: -2.369 local terms energy: -139.717091 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -520.569914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082192 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.867 local terms energy: -136.810524 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -466.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.209197 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -136.609 Base-Backbone interact. energy: -1.440 local terms energy: -128.559959 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -26.332 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -444.703885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.703885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.416209 (E_RNA) where: Base-Base interactions energy: -320.624 where: short stacking energy: -119.538 Base-Backbone interact. energy: 3.507 local terms energy: -128.299779 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -443.969409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.969409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.269332 (E_RNA) where: Base-Base interactions energy: -312.776 where: short stacking energy: -119.280 Base-Backbone interact. energy: -1.336 local terms energy: -132.157929 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -33.543 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -596.847453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416768 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.788 local terms energy: -150.880027 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.827698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045415 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -151.134 Base-Backbone interact. energy: -1.064 local terms energy: -161.672871 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -43.874 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: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -570.464919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988589 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -149.528 Base-Backbone interact. energy: -2.775 local terms energy: -160.955648 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -545.290397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197401 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.645 local terms energy: -153.339860 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -545.215889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.448033 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -149.096 Base-Backbone interact. energy: -1.366 local terms energy: -141.142034 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.994 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -525.508199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.750949 (E_RNA) where: Base-Base interactions energy: -370.610 where: short stacking energy: -137.341 Base-Backbone interact. energy: -1.107 local terms energy: -154.033833 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -531.729423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.518677 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -142.039 Base-Backbone interact. energy: -1.523 local terms energy: -137.874023 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -461.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.305769 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -118.987 Base-Backbone interact. energy: -1.128 local terms energy: -132.339288 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -438.280548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.280548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248847 (E_RNA) where: Base-Base interactions energy: -315.144 where: short stacking energy: -116.790 Base-Backbone interact. energy: -0.301 local terms energy: -128.803404 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -444.310856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.354849 (E_RNA) where: Base-Base interactions energy: -320.112 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.435 local terms energy: -124.807435 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.965594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.965594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794815 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -159.542 Base-Backbone interact. energy: -1.063 local terms energy: -166.565352 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -580.358687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113903 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -158.907 Base-Backbone interact. energy: -1.335 local terms energy: -157.824596 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -46.430 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -563.443803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099098 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -139.163 Base-Backbone interact. energy: 0.289 local terms energy: -158.690164 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -554.309295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.417155 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -147.402 Base-Backbone interact. energy: -1.198 local terms energy: -152.385332 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -545.703939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.703939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511566 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -157.226 Base-Backbone interact. energy: -2.024 local terms energy: -142.875360 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -544.538849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.392018 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -141.233 Base-Backbone interact. energy: 1.185 local terms energy: -141.438689 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -512.174621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.454024 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.001 local terms energy: -141.131877 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -449.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606089 (E_RNA) where: Base-Base interactions energy: -320.818 where: short stacking energy: -118.201 Base-Backbone interact. energy: 0.984 local terms energy: -130.771627 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -31.864 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -434.201624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.201624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.606993 (E_RNA) where: Base-Base interactions energy: -307.222 where: short stacking energy: -105.504 Base-Backbone interact. energy: -1.152 local terms energy: -126.232507 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -426.235630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.235630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.686821 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -113.271 Base-Backbone interact. energy: 0.921 local terms energy: -112.736131 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.315344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.315344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.147403 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -164.518 Base-Backbone interact. energy: -2.464 local terms energy: -171.667660 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.605 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: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -587.937667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937481 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -156.948 Base-Backbone interact. energy: 0.052 local terms energy: -166.399691 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -577.074756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115961 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.311 local terms energy: -157.615474 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.571 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -566.268638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.268638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056440 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -156.561 Base-Backbone interact. energy: 0.460 local terms energy: -152.562965 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -542.743259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.968866 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.592 local terms energy: -152.413655 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -526.323678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.323678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610182 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -145.367 Base-Backbone interact. energy: -2.770 local terms energy: -142.964292 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -519.914993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331806 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -128.354 Base-Backbone interact. energy: -1.523 local terms energy: -148.029473 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -452.792817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.704741 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -137.301 Base-Backbone interact. energy: 0.267 local terms energy: -135.051138 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.161 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -400.546928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.546928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.620211 (E_RNA) where: Base-Base interactions energy: -287.133 where: short stacking energy: -98.873 Base-Backbone interact. energy: 1.245 local terms energy: -115.732584 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -442.262537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.262537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.990897 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -121.016 Base-Backbone interact. energy: -1.128 local terms energy: -139.303653 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.521 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -601.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545896 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.611 local terms energy: -160.906948 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -583.568664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317204 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.751 local terms energy: -160.037669 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -46.169 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -567.263386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484490 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -146.125 Base-Backbone interact. energy: -2.245 local terms energy: -156.851891 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -566.591924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035555 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -148.511 Base-Backbone interact. energy: -1.506 local terms energy: -158.305558 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -546.591840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.591840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910080 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -150.597 Base-Backbone interact. energy: 0.162 local terms energy: -155.361459 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -538.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635105 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -152.007 Base-Backbone interact. energy: 0.251 local terms energy: -141.252139 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -46.897 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -513.224467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.094330 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.802 local terms energy: -139.561260 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -437.405374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.405374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.945882 (E_RNA) where: Base-Base interactions energy: -302.092 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.541 local terms energy: -135.313392 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -439.813464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.813464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.929710 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -115.685 Base-Backbone interact. energy: -1.561 local terms energy: -124.197706 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -410.800413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.800413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.562998 (E_RNA) where: Base-Base interactions energy: -284.887 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.189 local terms energy: -127.487037 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -602.233757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758622 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -161.229 Base-Backbone interact. energy: -1.556 local terms energy: -169.277918 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -582.843123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.843123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716618 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -161.295 Base-Backbone interact. energy: -1.707 local terms energy: -163.144674 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -41.207 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -568.364199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759233 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.672 local terms energy: -152.278817 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -44.061 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -568.393408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269732 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.137 local terms energy: -152.734442 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -549.682205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473854 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -148.449 Base-Backbone interact. energy: 1.421 local terms energy: -151.741801 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -539.029712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.789772 (E_RNA) where: Base-Base interactions energy: -389.829 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.664 local terms energy: -149.296277 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -511.289669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775256 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -140.968 Base-Backbone interact. energy: -2.159 local terms energy: -128.059324 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -459.515190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.515190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.409616 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -123.348 Base-Backbone interact. energy: -1.131 local terms energy: -154.106057 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -462.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204685 (E_RNA) where: Base-Base interactions energy: -351.541 where: short stacking energy: -133.727 Base-Backbone interact. energy: -1.620 local terms energy: -110.044025 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -408.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.997755 (E_RNA) where: Base-Base interactions energy: -293.227 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.471 local terms energy: -116.299511 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -26.748 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -597.933425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024436 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -157.802 Base-Backbone interact. energy: -1.138 local terms energy: -150.883790 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -563.894446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298931 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -160.334 Base-Backbone interact. energy: -1.772 local terms energy: -154.198553 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -47.586 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -555.627411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477908 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -151.056 Base-Backbone interact. energy: 0.367 local terms energy: -151.247713 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -572.731398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308186 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -146.273 Base-Backbone interact. energy: 1.515 local terms energy: -156.287389 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.500 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -547.296679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.296679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.444421 (E_RNA) where: Base-Base interactions energy: -410.566 where: short stacking energy: -150.838 Base-Backbone interact. energy: -1.119 local terms energy: -135.760076 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -542.260012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553619 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -146.105 Base-Backbone interact. energy: -1.331 local terms energy: -153.638054 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -494.496950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.496950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.575828 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.212 local terms energy: -133.024270 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -456.187202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.187202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.467326 (E_RNA) where: Base-Base interactions energy: -318.199 where: short stacking energy: -128.588 Base-Backbone interact. energy: 2.890 local terms energy: -141.158496 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -436.847938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.847938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.474493 (E_RNA) where: Base-Base interactions energy: -311.911 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.969 local terms energy: -124.593687 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -420.315623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.315623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.814793 (E_RNA) where: Base-Base interactions energy: -300.900 where: short stacking energy: -108.931 Base-Backbone interact. energy: 2.420 local terms energy: -124.334864 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -21.191 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -596.938562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940398 (E_RNA) where: Base-Base interactions energy: -448.322 where: short stacking energy: -161.956 Base-Backbone interact. energy: 0.795 local terms energy: -150.413044 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -581.972897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735065 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -160.392 Base-Backbone interact. energy: -1.378 local terms energy: -169.879317 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -577.550146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.989737 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.460 local terms energy: -163.930888 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -557.162200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389769 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -147.635 Base-Backbone interact. energy: -1.841 local terms energy: -157.896750 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -544.904312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240381 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -142.518 Base-Backbone interact. energy: -2.755 local terms energy: -147.953896 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -524.601189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.983543 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.989 local terms energy: -139.687990 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -527.711101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.711101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273868 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -145.895 Base-Backbone interact. energy: -1.242 local terms energy: -144.931169 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -455.451332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.451332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828869 (E_RNA) where: Base-Base interactions energy: -323.333 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.928 local terms energy: -131.568018 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -454.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.598791 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -127.153 Base-Backbone interact. energy: 3.133 local terms energy: -124.385081 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -29.208 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -401.064545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.064545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.649689 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.530 local terms energy: -130.149694 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -593.669067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098290 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -169.206 Base-Backbone interact. energy: -1.424 local terms energy: -164.148348 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -51.392 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -583.968935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.968935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165825 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -157.231 Base-Backbone interact. energy: -1.401 local terms energy: -163.761379 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -44.052 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -583.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610817 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.279 local terms energy: -159.932711 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -558.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726938 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.443 local terms energy: -155.048452 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -536.967696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661792 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.580 local terms energy: -147.617447 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -547.505970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.914895 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -143.500 Base-Backbone interact. energy: -1.902 local terms energy: -157.556710 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -537.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641883 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -133.468 Base-Backbone interact. energy: -1.888 local terms energy: -140.169722 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -46.976 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -443.503620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.503620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523704 (E_RNA) where: Base-Base interactions energy: -304.698 where: short stacking energy: -120.212 Base-Backbone interact. energy: 0.425 local terms energy: -139.250196 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -437.678190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.678190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.635289 (E_RNA) where: Base-Base interactions energy: -316.017 where: short stacking energy: -117.198 Base-Backbone interact. energy: 0.161 local terms energy: -124.779264 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -26.735 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -395.663141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.663141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.206896 (E_RNA) where: Base-Base interactions energy: -276.335 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.502 local terms energy: -120.369833 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -22.318 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -588.574169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031300 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -152.071 Base-Backbone interact. energy: -2.009 local terms energy: -163.167576 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -588.220859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439199 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -157.343 Base-Backbone interact. energy: 0.167 local terms energy: -166.205355 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -47.719 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -597.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380420 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -153.357 Base-Backbone interact. energy: -1.777 local terms energy: -155.920146 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -548.147650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.427211 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -143.449 Base-Backbone interact. energy: -1.262 local terms energy: -148.943397 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -557.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.533599 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -150.393 Base-Backbone interact. energy: -2.933 local terms energy: -156.553380 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.653 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: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -539.587878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.587878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.286494 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.735 local terms energy: -156.588947 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -522.713181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.713181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.093066 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.986 local terms energy: -140.552339 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -41.738 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -430.924858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.924858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.477632 (E_RNA) where: Base-Base interactions energy: -326.438 where: short stacking energy: -115.371 Base-Backbone interact. energy: 5.978 local terms energy: -112.017601 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -19.146 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -454.491224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.789891 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -120.706 Base-Backbone interact. energy: -1.251 local terms energy: -138.598345 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -402.648390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.648390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.880605 (E_RNA) where: Base-Base interactions energy: -288.787 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.413 local terms energy: -113.680081 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.489905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991869 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -152.883 Base-Backbone interact. energy: -1.321 local terms energy: -164.523421 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -571.161027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913334 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -165.826 Base-Backbone interact. energy: -1.879 local terms energy: -147.218762 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -589.546892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.546892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.791943 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -160.097 Base-Backbone interact. energy: 0.005 local terms energy: -152.915984 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -554.470135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.470135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055625 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -145.878 Base-Backbone interact. energy: -1.968 local terms energy: -147.068658 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.354685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292001 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.971 local terms energy: -156.280087 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -524.281783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.281783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964111 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -148.652 Base-Backbone interact. energy: 0.758 local terms energy: -126.366580 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -41.167 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -529.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.948741 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.489 local terms energy: -137.960644 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -420.300563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.300563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.845349 (E_RNA) where: Base-Base interactions energy: -310.812 where: short stacking energy: -114.867 Base-Backbone interact. energy: 2.555 local terms energy: -113.587765 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -457.402388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.402388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.792036 (E_RNA) where: Base-Base interactions energy: -313.078 where: short stacking energy: -118.499 Base-Backbone interact. energy: -1.422 local terms energy: -143.292377 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -414.877422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.877422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411336 (E_RNA) where: Base-Base interactions energy: -288.729 where: short stacking energy: -110.283 Base-Backbone interact. energy: -1.235 local terms energy: -126.447081 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -25.027 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: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.543758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389857 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -160.506 Base-Backbone interact. energy: 4.828 local terms energy: -176.345584 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -584.298852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314929 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.267 local terms energy: -159.032295 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -44.226 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -561.927185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762944 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -151.738 Base-Backbone interact. energy: -1.621 local terms energy: -155.406448 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.092084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328376 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -154.725 Base-Backbone interact. energy: -1.510 local terms energy: -153.154200 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.748 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -555.470659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162082 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -157.755 Base-Backbone interact. energy: -1.529 local terms energy: -143.133235 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -546.099809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299260 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -146.263 Base-Backbone interact. energy: -1.708 local terms energy: -146.691243 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -492.214094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.214094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279348 (E_RNA) where: Base-Base interactions energy: -361.297 where: short stacking energy: -133.973 Base-Backbone interact. energy: 0.470 local terms energy: -132.451949 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -463.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.792666 (E_RNA) where: Base-Base interactions energy: -315.213 where: short stacking energy: -125.604 Base-Backbone interact. energy: -1.287 local terms energy: -147.292635 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -435.235662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.235662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.219109 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -111.922 Base-Backbone interact. energy: 1.255 local terms energy: -126.816529 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -25.034 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -423.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.553676 (E_RNA) where: Base-Base interactions energy: -304.507 where: short stacking energy: -118.418 Base-Backbone interact. energy: 0.141 local terms energy: -120.187801 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -24.144 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -589.767169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306780 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -157.710 Base-Backbone interact. energy: -1.390 local terms energy: -168.748672 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.058 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -586.858245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718048 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -151.502 Base-Backbone interact. energy: -1.509 local terms energy: -153.275795 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -44.756 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: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -564.138651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468273 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -157.469 Base-Backbone interact. energy: -1.099 local terms energy: -149.742207 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -550.902593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910633 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.585 local terms energy: -169.928483 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -558.998001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093556 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.117 local terms energy: -145.215718 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -526.275891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456526 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -139.665 Base-Backbone interact. energy: -1.149 local terms energy: -151.132208 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -472.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.696655 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.706 local terms energy: -137.505646 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -491.935047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.935047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.520618 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.420 local terms energy: -138.642575 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -394.659540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.483091 (E_RNA) where: Base-Base interactions energy: -287.935 where: short stacking energy: -101.543 Base-Backbone interact. energy: 5.944 local terms energy: -116.492387 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -424.845914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.845914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.078509 (E_RNA) where: Base-Base interactions energy: -300.329 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.414 local terms energy: -124.336045 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -604.888418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380588 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.959 local terms energy: -176.077204 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -582.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.649347 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -162.485 Base-Backbone interact. energy: -1.056 local terms energy: -167.533668 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -581.512204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217240 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -155.659 Base-Backbone interact. energy: -1.702 local terms energy: -157.156608 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -550.041966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015923 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -156.311 Base-Backbone interact. energy: -1.281 local terms energy: -147.934737 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -542.607983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.607983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650050 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -142.599 Base-Backbone interact. energy: -2.103 local terms energy: -154.512566 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -41.828 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -510.856869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.856869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870945 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -138.551 Base-Backbone interact. energy: -2.462 local terms energy: -138.535791 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -460.498422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.713878 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.757 local terms energy: -135.530591 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -491.716950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892752 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -132.962 Base-Backbone interact. energy: -2.993 local terms energy: -130.517412 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -35.359 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -395.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070474 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.759 local terms energy: -107.803381 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -419.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.322917 (E_RNA) where: Base-Base interactions energy: -298.522 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.816 local terms energy: -121.984959 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -22.678 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -599.965109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329360 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -153.421 Base-Backbone interact. energy: -1.281 local terms energy: -163.269963 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -583.426360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164965 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -163.961 Base-Backbone interact. energy: 0.575 local terms energy: -161.227668 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -572.556175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170981 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -155.653 Base-Backbone interact. energy: 0.680 local terms energy: -161.653119 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -43.562 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -567.397284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094331 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -155.224 Base-Backbone interact. energy: -1.255 local terms energy: -147.279849 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -534.880308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953976 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -152.270 Base-Backbone interact. energy: -1.342 local terms energy: -152.200661 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.074 (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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -540.938910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243831 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.827 local terms energy: -141.583000 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -534.937614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042368 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -142.052 Base-Backbone interact. energy: -1.453 local terms energy: -150.245876 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -466.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905952 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.530 local terms energy: -143.469991 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -427.489414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.489414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.045122 (E_RNA) where: Base-Base interactions energy: -295.491 where: short stacking energy: -110.725 Base-Backbone interact. energy: -1.309 local terms energy: -132.244389 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -390.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.916808 (E_RNA) where: Base-Base interactions energy: -292.170 where: short stacking energy: -105.296 Base-Backbone interact. energy: 1.015 local terms energy: -101.761952 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -22.118 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.699328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985926 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.455 local terms energy: -162.673024 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -585.223891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542249 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -156.407 Base-Backbone interact. energy: -2.595 local terms energy: -165.979271 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -572.974726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185466 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -156.902 Base-Backbone interact. energy: -1.339 local terms energy: -150.803647 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.700892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972282 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -157.277 Base-Backbone interact. energy: 1.032 local terms energy: -163.149033 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.538 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -535.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.156699 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.655 local terms energy: -162.231375 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -552.423641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933857 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.922 local terms energy: -160.964427 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -534.142431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543458 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.250 local terms energy: -151.337336 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -429.920443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.920443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.513528 (E_RNA) where: Base-Base interactions energy: -303.684 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.949 local terms energy: -126.880618 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -26.445 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -455.819004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.819004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.281901 (E_RNA) where: Base-Base interactions energy: -324.961 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.127 local terms energy: -131.193198 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -405.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593328 (E_RNA) where: Base-Base interactions energy: -291.914 where: short stacking energy: -103.278 Base-Backbone interact. energy: 6.297 local terms energy: -120.976237 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -588.914907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159355 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -164.661 Base-Backbone interact. energy: -1.214 local terms energy: -163.370731 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.607 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -595.332783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752974 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.811 local terms energy: -164.398674 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -45.555 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -576.031014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925486 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -152.724 Base-Backbone interact. energy: -1.093 local terms energy: -161.220024 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -553.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369443 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.686 local terms energy: -152.865841 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -555.140169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274791 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.801 local terms energy: -158.302276 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.135 (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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -542.092340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574161 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -148.707 Base-Backbone interact. energy: -1.638 local terms energy: -155.995594 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -524.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746453 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -144.945 Base-Backbone interact. energy: -2.317 local terms energy: -136.232176 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -423.595001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.595001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.261613 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -113.027 Base-Backbone interact. energy: -1.109 local terms energy: -116.208110 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -420.037699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.037699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.262072 (E_RNA) where: Base-Base interactions energy: -308.812 where: short stacking energy: -116.290 Base-Backbone interact. energy: -0.414 local terms energy: -111.036046 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -445.863780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.863780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.829289 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -128.036 Base-Backbone interact. energy: 0.477 local terms energy: -134.061556 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -592.966560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686236 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -159.061 Base-Backbone interact. energy: -2.154 local terms energy: -166.458579 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -586.466891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.466891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280763 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -153.272 Base-Backbone interact. energy: -1.071 local terms energy: -164.935681 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -568.927412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125582 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -153.668 Base-Backbone interact. energy: 0.209 local terms energy: -159.072905 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -558.414833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513127 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -159.732 Base-Backbone interact. energy: 0.252 local terms energy: -165.360088 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -558.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615688 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.587 local terms energy: -166.205543 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -515.863635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083218 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -140.918 Base-Backbone interact. energy: -1.078 local terms energy: -136.990904 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -541.616339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486456 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.164 local terms energy: -151.956924 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -431.026501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.026501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.702925 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.660 local terms energy: -122.265188 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -31.233 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -439.111918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.111918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.859871 (E_RNA) where: Base-Base interactions energy: -315.501 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.400 local terms energy: -126.959004 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -29.019 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -449.387543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.387543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.651004 (E_RNA) where: Base-Base interactions energy: -324.904 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.297 local terms energy: -125.449958 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -28.363 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: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -596.989834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594376 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -171.342 Base-Backbone interact. energy: -1.349 local terms energy: -164.862290 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -589.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943935 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -156.105 Base-Backbone interact. energy: -1.111 local terms energy: -163.986649 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -570.415052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276926 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -145.264 Base-Backbone interact. energy: -1.351 local terms energy: -154.384844 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -556.084758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194297 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -152.192 Base-Backbone interact. energy: -1.656 local terms energy: -158.853602 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.110 (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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -504.369953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.453055 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -131.724 Base-Backbone interact. energy: -1.152 local terms energy: -139.018151 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -545.603113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573371 (E_RNA) where: Base-Base interactions energy: -388.010 where: short stacking energy: -139.984 Base-Backbone interact. energy: 0.551 local terms energy: -159.114017 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -529.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.248624 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -143.578 Base-Backbone interact. energy: -1.048 local terms energy: -136.819373 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.184 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -439.240295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.634505 (E_RNA) where: Base-Base interactions energy: -309.866 where: short stacking energy: -126.968 Base-Backbone interact. energy: 0.710 local terms energy: -132.477852 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -29.351 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -435.833305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.833305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.331356 (E_RNA) where: Base-Base interactions energy: -309.295 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.082 local terms energy: -126.954019 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -420.455788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.455788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.992168 (E_RNA) where: Base-Base interactions energy: -315.324 where: short stacking energy: -117.913 Base-Backbone interact. energy: -1.109 local terms energy: -104.559684 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -575.715869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927874 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -155.716 Base-Backbone interact. energy: -1.349 local terms energy: -159.136090 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -588.204291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.389522 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -155.283 Base-Backbone interact. energy: 0.646 local terms energy: -167.485103 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -45.751 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -576.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275569 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -156.388 Base-Backbone interact. energy: 0.981 local terms energy: -154.875168 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -554.865528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919631 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -142.317 Base-Backbone interact. energy: -2.036 local terms energy: -157.935979 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.054 (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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -537.165259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.165259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.942716 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -133.432 Base-Backbone interact. energy: -1.188 local terms energy: -155.429581 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -546.434432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293960 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.828 local terms energy: -148.846207 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -531.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366492 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -148.072 Base-Backbone interact. energy: 0.281 local terms energy: -144.437078 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -427.357971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.357971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.761843 (E_RNA) where: Base-Base interactions energy: -293.541 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.380 local terms energy: -134.841566 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -30.766 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -405.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834869 (E_RNA) where: Base-Base interactions energy: -297.870 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.068 local terms energy: -110.897177 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -412.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.090569 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -114.462 Base-Backbone interact. energy: -2.003 local terms energy: -99.296370 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -584.155239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896736 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.566 local terms energy: -163.128511 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.550 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -584.610023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423852 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.955 local terms energy: -160.715707 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -575.166058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413748 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -152.500 Base-Backbone interact. energy: -2.589 local terms energy: -158.201416 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -551.967050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853388 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -154.625 Base-Backbone interact. energy: -1.310 local terms energy: -157.698375 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -560.832155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187068 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.792 local terms energy: -158.281455 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -44.617 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -560.075062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608727 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -154.810 Base-Backbone interact. energy: -1.361 local terms energy: -140.061261 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -523.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527548 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -139.408 Base-Backbone interact. energy: -1.293 local terms energy: -135.700431 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -433.616628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.635167 (E_RNA) where: Base-Base interactions energy: -302.212 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.079 local terms energy: -132.343418 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -426.171458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.171458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.323683 (E_RNA) where: Base-Base interactions energy: -308.912 where: short stacking energy: -117.804 Base-Backbone interact. energy: -1.455 local terms energy: -119.957301 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -441.149325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.149325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775107 (E_RNA) where: Base-Base interactions energy: -326.006 where: short stacking energy: -120.012 Base-Backbone interact. energy: 0.955 local terms energy: -117.724034 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -30.611 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -594.253253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122227 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.656 local terms energy: -157.902490 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -574.787928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096255 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -154.249 Base-Backbone interact. energy: -2.704 local terms energy: -165.903270 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -567.382645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645029 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.700 local terms energy: -156.745720 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -562.158857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314665 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.310 local terms energy: -147.624356 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -551.397104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047299 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.688 local terms energy: -141.274510 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -545.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.428822 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -152.552 Base-Backbone interact. energy: -1.475 local terms energy: -144.712527 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -526.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.931931 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -134.402 Base-Backbone interact. energy: 3.468 local terms energy: -155.739752 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -442.297091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.924289 (E_RNA) where: Base-Base interactions energy: -317.813 where: short stacking energy: -121.171 Base-Backbone interact. energy: 1.635 local terms energy: -132.745951 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 6.627 (S_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: 417 Temperature: 1.300000 Total energy: -440.674167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.726724 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -121.746 Base-Backbone interact. energy: 1.757 local terms energy: -120.748668 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -433.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.828656 (E_RNA) where: Base-Base interactions energy: -317.295 where: short stacking energy: -122.374 Base-Backbone interact. energy: -1.052 local terms energy: -116.481448 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -599.025943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796536 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -157.167 Base-Backbone interact. energy: 0.830 local terms energy: -174.402027 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -576.242854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.242854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.827034 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -158.151 Base-Backbone interact. energy: -1.998 local terms energy: -168.626942 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -573.224752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385573 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -158.743 Base-Backbone interact. energy: -1.384 local terms energy: -160.544955 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -47.009 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -559.978227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316636 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.258 local terms energy: -162.650940 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -46.917 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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -543.327671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.346461 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -154.501 Base-Backbone interact. energy: 0.243 local terms energy: -149.947776 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -546.271462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433558 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -145.476 Base-Backbone interact. energy: -1.509 local terms energy: -143.516736 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -530.080298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.080298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064683 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.371 local terms energy: -152.463911 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -446.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.088037 (E_RNA) where: Base-Base interactions energy: -306.960 where: short stacking energy: -112.091 Base-Backbone interact. energy: 0.655 local terms energy: -140.783319 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -448.316741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.316741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.742798 (E_RNA) where: Base-Base interactions energy: -316.124 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.467 local terms energy: -133.151320 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -29.010 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -416.036811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.828375 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.406 local terms energy: -106.741662 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -20.783 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -596.262517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714946 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -159.979 Base-Backbone interact. energy: -1.355 local terms energy: -168.365734 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -594.264840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320421 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -159.164 Base-Backbone interact. energy: -1.036 local terms energy: -171.819305 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -573.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595574 (E_RNA) where: Base-Base interactions energy: -408.681 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.712 local terms energy: -164.202642 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.209015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238750 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -148.510 Base-Backbone interact. energy: -1.045 local terms energy: -161.177613 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -544.548748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728313 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.802 local terms energy: -147.487523 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -43.043 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -548.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840843 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.792 local terms energy: -151.989657 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -535.098863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134377 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.542 local terms energy: -153.096771 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -446.069185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.574991 (E_RNA) where: Base-Base interactions energy: -325.728 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.495 local terms energy: -120.351495 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -431.377548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.377548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.222173 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -108.514 Base-Backbone interact. energy: 0.316 local terms energy: -140.370304 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -25.120 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -427.844385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.844385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.558362 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -112.852 Base-Backbone interact. energy: 0.542 local terms energy: -117.926155 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -28.340 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -598.086252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220969 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -149.613 Base-Backbone interact. energy: -1.505 local terms energy: -171.219950 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -576.592953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759176 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -153.697 Base-Backbone interact. energy: -1.628 local terms energy: -165.520850 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.596 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -571.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244072 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -159.446 Base-Backbone interact. energy: -1.738 local terms energy: -160.825121 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -560.388257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972418 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -153.505 Base-Backbone interact. energy: 0.004 local terms energy: -151.690885 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -555.668662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933893 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -151.188 Base-Backbone interact. energy: 0.951 local terms energy: -152.813401 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -546.457128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643335 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.902 local terms energy: -161.736961 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -536.568875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.568875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924736 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.778 local terms energy: -151.875122 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -450.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.810696 (E_RNA) where: Base-Base interactions energy: -313.151 where: short stacking energy: -128.267 Base-Backbone interact. energy: 1.671 local terms energy: -139.330876 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -428.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.431473 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -112.883 Base-Backbone interact. energy: -1.843 local terms energy: -125.017624 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -22.371 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -382.027183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.027183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.659734 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -92.523 Base-Backbone interact. energy: -1.125 local terms energy: -121.676015 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 5.633 (S_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: 421 Temperature: 0.900000 Total energy: -587.381978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653956 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -157.912 Base-Backbone interact. energy: 0.643 local terms energy: -168.505666 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -584.062667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443411 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.676 local terms energy: -151.884171 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -576.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.767103 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -154.242 Base-Backbone interact. energy: -2.152 local terms energy: -166.696111 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -563.763886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.704231 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -148.415 Base-Backbone interact. energy: -1.363 local terms energy: -154.869593 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -543.660806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022917 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -158.478 Base-Backbone interact. energy: -1.057 local terms energy: -140.990615 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -543.183708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.183708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.466659 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -155.162 Base-Backbone interact. energy: -1.749 local terms energy: -141.257772 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -539.472641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333820 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -150.577 Base-Backbone interact. energy: -1.839 local terms energy: -139.629382 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -457.655681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.814946 (E_RNA) where: Base-Base interactions energy: -346.464 where: short stacking energy: -111.509 Base-Backbone interact. energy: 0.720 local terms energy: -114.071300 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -23.404 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -428.024484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.024484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.042876 (E_RNA) where: Base-Base interactions energy: -295.285 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.632 local terms energy: -135.125170 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -386.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967378 (E_RNA) where: Base-Base interactions energy: -274.668 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.922 local terms energy: -115.377749 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 4.934 (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: 422 Temperature: 0.900000 Total energy: -583.296592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030055 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.798 local terms energy: -176.350749 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -586.468699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175442 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -158.708 Base-Backbone interact. energy: -1.976 local terms energy: -166.634907 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -572.362012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326033 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.733 local terms energy: -147.474805 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.198 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -560.311777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754784 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -156.345 Base-Backbone interact. energy: -1.507 local terms energy: -138.931369 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -564.436589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225004 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -151.440 Base-Backbone interact. energy: 1.978 local terms energy: -168.177988 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -508.891404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.250146 (E_RNA) where: Base-Base interactions energy: -361.167 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.554 local terms energy: -147.529233 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -535.755744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839125 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.661 local terms energy: -145.049332 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -458.152147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.152147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.822166 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -133.650 Base-Backbone interact. energy: 1.957 local terms energy: -130.115705 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -405.577337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.577337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.808517 (E_RNA) where: Base-Base interactions energy: -288.770 where: short stacking energy: -114.511 Base-Backbone interact. energy: -1.189 local terms energy: -117.849258 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -412.270221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.270221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.631874 (E_RNA) where: Base-Base interactions energy: -295.883 where: short stacking energy: -110.052 Base-Backbone interact. energy: -0.831 local terms energy: -117.917638 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -21.988 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -582.827564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.799994 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.302 local terms energy: -158.757652 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -585.479045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239489 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -152.536 Base-Backbone interact. energy: -1.483 local terms energy: -155.602182 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -45.537 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -569.868993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901511 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -155.663 Base-Backbone interact. energy: -2.298 local terms energy: -150.303374 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.033 (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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -567.403450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093526 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -156.447 Base-Backbone interact. energy: -1.036 local terms energy: -161.498512 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -555.029524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776659 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -145.584 Base-Backbone interact. energy: 2.097 local terms energy: -172.952924 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -45.435 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -502.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576504 (E_RNA) where: Base-Base interactions energy: -357.839 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.365 local terms energy: -144.372191 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -533.575111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.040914 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.381 local terms energy: -138.940892 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -442.723108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.723108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.157220 (E_RNA) where: Base-Base interactions energy: -299.402 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.238 local terms energy: -144.517743 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -33.905 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -442.009380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.009380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.855186 (E_RNA) where: Base-Base interactions energy: -315.318 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.562 local terms energy: -130.975195 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -399.987179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.987179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.383296 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.631 local terms energy: -121.249337 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -588.725836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002441 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.836 local terms energy: -167.992609 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.517 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -588.568099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942383 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -161.177 Base-Backbone interact. energy: -1.131 local terms energy: -165.308909 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -568.479428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.293394 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.521 local terms energy: -164.930293 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -547.871154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.968376 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.509 local terms energy: -159.679806 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.097 (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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -553.453955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218624 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.885 local terms energy: -158.043163 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -508.705740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.953755 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -139.190 Base-Backbone interact. energy: -1.176 local terms energy: -133.854990 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -532.894127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557356 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.459 local terms energy: -144.455115 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -432.755715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.755715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.227611 (E_RNA) where: Base-Base interactions energy: -310.893 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.671 local terms energy: -121.663068 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -434.527364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.527364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.450912 (E_RNA) where: Base-Base interactions energy: -308.310 where: short stacking energy: -114.606 Base-Backbone interact. energy: -1.536 local terms energy: -129.605038 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 4.924 (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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -388.673492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.673492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.451214 (E_RNA) where: Base-Base interactions energy: -275.389 where: short stacking energy: -90.630 Base-Backbone interact. energy: -1.103 local terms energy: -113.958580 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.497 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -591.603779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775542 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.958 local terms energy: -162.597446 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -584.726007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973415 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -159.338 Base-Backbone interact. energy: -1.078 local terms energy: -164.311715 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -47.798 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -571.908336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.908336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504211 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -144.063 Base-Backbone interact. energy: -1.112 local terms energy: -171.500033 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -562.784794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915794 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -143.104 Base-Backbone interact. energy: -1.704 local terms energy: -151.365283 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.131 (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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -560.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316512 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -142.911 Base-Backbone interact. energy: -1.385 local terms energy: -150.535192 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -554.388495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116868 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.873 local terms energy: -152.696200 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -494.532467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.770609 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -133.712 Base-Backbone interact. energy: 0.120 local terms energy: -136.489515 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -445.395242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.395242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.005188 (E_RNA) where: Base-Base interactions energy: -314.609 where: short stacking energy: -119.197 Base-Backbone interact. energy: 3.776 local terms energy: -139.172984 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -28.122 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -423.666441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.666441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.308770 (E_RNA) where: Base-Base interactions energy: -289.825 where: short stacking energy: -116.282 Base-Backbone interact. energy: 0.243 local terms energy: -136.726818 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -32.968 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -411.322119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.322119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839655 (E_RNA) where: Base-Base interactions energy: -282.487 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.714 local terms energy: -132.638577 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -595.243621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.243621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240828 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.990 local terms energy: -152.570388 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -586.308254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551730 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.274 local terms energy: -164.261690 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -575.433371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670462 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -154.264 Base-Backbone interact. energy: 0.078 local terms energy: -165.901547 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.723942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573883 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -155.294 Base-Backbone interact. energy: 0.456 local terms energy: -146.850312 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -542.193151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414951 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -141.156 Base-Backbone interact. energy: -1.799 local terms energy: -154.628023 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.793 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -537.705214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013545 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -151.244 Base-Backbone interact. energy: -1.578 local terms energy: -156.944265 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -482.512099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.512099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667630 (E_RNA) where: Base-Base interactions energy: -355.016 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.724 local terms energy: -126.927084 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -457.220046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.220046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.724350 (E_RNA) where: Base-Base interactions energy: -330.573 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.249 local terms energy: -130.901723 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -411.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.998907 (E_RNA) where: Base-Base interactions energy: -292.206 where: short stacking energy: -110.061 Base-Backbone interact. energy: 1.915 local terms energy: -123.708202 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -24.617 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -403.108751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.108751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472533 (E_RNA) where: Base-Base interactions energy: -288.944 where: short stacking energy: -114.029 Base-Backbone interact. energy: -1.301 local terms energy: -116.227731 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -21.944 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -587.591459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193359 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -163.508 Base-Backbone interact. energy: -1.902 local terms energy: -163.865142 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -569.574273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623317 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -160.963 Base-Backbone interact. energy: -1.204 local terms energy: -157.537445 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.049 (S_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: 427 Temperature: 1.000000 Total energy: -569.967242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731933 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.764 local terms energy: -168.388226 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -568.001022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449048 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -151.711 Base-Backbone interact. energy: -1.001 local terms energy: -157.163995 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -525.003291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.003291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438269 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.735 local terms energy: -153.274078 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -534.773797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.773797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385947 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.489 local terms energy: -142.187378 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -516.572324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617697 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -132.677 Base-Backbone interact. energy: -1.214 local terms energy: -147.604238 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.085 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -455.856579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.060870 (E_RNA) where: Base-Base interactions energy: -330.568 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.971 local terms energy: -124.521333 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -415.157025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.157025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.509250 (E_RNA) where: Base-Base interactions energy: -285.676 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.302 local terms energy: -134.530978 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -29.887 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -396.070661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.275506 (E_RNA) where: Base-Base interactions energy: -280.350 where: short stacking energy: -122.774 Base-Backbone interact. energy: -0.374 local terms energy: -117.552033 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -25.170 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -585.638015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832339 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.792 local terms energy: -156.972085 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -573.068538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071443 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -157.243 Base-Backbone interact. energy: -1.146 local terms energy: -157.741586 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -583.716133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079946 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -150.271 Base-Backbone interact. energy: -1.049 local terms energy: -158.772588 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -566.436599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953370 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.808 local terms energy: -158.191455 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -554.219915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722134 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -146.807 Base-Backbone interact. energy: -1.237 local terms energy: -149.582324 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -525.819280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.934991 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -142.420 Base-Backbone interact. energy: -2.008 local terms energy: -152.888871 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -495.214101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.214101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.432327 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.630 local terms energy: -139.115967 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -461.462145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.462145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.488429 (E_RNA) where: Base-Base interactions energy: -341.171 where: short stacking energy: -124.115 Base-Backbone interact. energy: 3.859 local terms energy: -125.176869 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -412.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.135496 (E_RNA) where: Base-Base interactions energy: -275.574 where: short stacking energy: -112.531 Base-Backbone interact. energy: 2.317 local terms energy: -139.878324 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -36.536 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -398.619567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.619567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.203723 (E_RNA) where: Base-Base interactions energy: -283.632 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.136 local terms energy: -124.435319 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 9.584 (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: 429 Temperature: 0.900000 Total energy: -582.842484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881703 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.874 local terms energy: -156.105617 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -44.877 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -599.413760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.413760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194479 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -153.428 Base-Backbone interact. energy: -1.044 local terms energy: -166.262092 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -561.760495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.812760 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -155.992 Base-Backbone interact. energy: -2.022 local terms energy: -161.286184 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.052 (S_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: 429 Temperature: 1.050000 Total energy: -552.021391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524787 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -158.981 Base-Backbone interact. energy: -1.226 local terms energy: -143.589684 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -526.110200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363610 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.132 local terms energy: -148.682655 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -538.251931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.251931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434348 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -144.684 Base-Backbone interact. energy: -1.245 local terms energy: -153.045513 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -525.932201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372454 (E_RNA) where: Base-Base interactions energy: -379.177 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.887 local terms energy: -147.308631 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -484.123060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.123060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.248116 (E_RNA) where: Base-Base interactions energy: -353.036 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.214 local terms energy: -131.997657 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -420.712455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.712455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.021137 (E_RNA) where: Base-Base interactions energy: -284.981 where: short stacking energy: -112.898 Base-Backbone interact. energy: 1.409 local terms energy: -138.449201 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -31.896 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -400.815815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.815815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.399115 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -111.668 Base-Backbone interact. energy: -0.376 local terms energy: -140.353723 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 3.583 (S_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: 430 Temperature: 0.900000 Total energy: -609.384754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011161 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.878 local terms energy: -171.536866 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -45.750 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -564.895263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375229 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -154.741 Base-Backbone interact. energy: -1.073 local terms energy: -157.058502 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -564.786380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869735 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -152.311 Base-Backbone interact. energy: -1.703 local terms energy: -151.219866 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -562.893804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.987005 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -144.694 Base-Backbone interact. energy: -2.377 local terms energy: -159.913418 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -521.698286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.698286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.930780 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -138.601 Base-Backbone interact. energy: -1.645 local terms energy: -141.453387 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -538.172036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603146 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.948 local terms energy: -149.772061 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -494.721916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.721916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.222016 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -129.363 Base-Backbone interact. energy: 3.520 local terms energy: -137.620945 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -474.618425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081109 (E_RNA) where: Base-Base interactions energy: -346.186 where: short stacking energy: -136.142 Base-Backbone interact. energy: -1.445 local terms energy: -128.450395 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.036 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -413.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.166200 (E_RNA) where: Base-Base interactions energy: -285.873 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.970 local terms energy: -128.323139 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -416.849462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.849462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.285156 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -121.937 Base-Backbone interact. energy: 3.861 local terms energy: -97.860663 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -588.724209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866669 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.563 local terms energy: -168.965028 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.503 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -571.952803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074659 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -153.156 Base-Backbone interact. energy: -1.787 local terms energy: -164.578828 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -568.405148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621373 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -147.974 Base-Backbone interact. energy: 0.196 local terms energy: -155.000178 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -556.449761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447915 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -146.697 Base-Backbone interact. energy: -1.352 local terms energy: -152.634588 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -544.367712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.573554 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -148.144 Base-Backbone interact. energy: 0.005 local terms energy: -156.306658 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -523.208158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833108 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -147.312 Base-Backbone interact. energy: 2.107 local terms energy: -149.493935 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -500.371246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.371246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.214628 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -138.998 Base-Backbone interact. energy: -1.051 local terms energy: -130.371663 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -476.846221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.113979 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -115.732 Base-Backbone interact. energy: 2.827 local terms energy: -138.592556 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.113 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -413.083037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.083037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.128923 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -115.842 Base-Backbone interact. energy: -1.741 local terms energy: -139.084658 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -32.951 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -411.463795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.463795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.817292 (E_RNA) where: Base-Base interactions energy: -303.834 where: short stacking energy: -111.153 Base-Backbone interact. energy: -1.150 local terms energy: -113.833197 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -577.902433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287540 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -157.033 Base-Backbone interact. energy: 0.081 local terms energy: -161.440274 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -586.843368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692606 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -152.932 Base-Backbone interact. energy: -1.688 local terms energy: -163.461011 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -570.938306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.653659 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -158.452 Base-Backbone interact. energy: 0.393 local terms energy: -161.399086 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -569.132967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723941 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.364 local terms energy: -149.184513 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -542.218419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366084 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -144.422 Base-Backbone interact. energy: -1.314 local terms energy: -158.087881 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.696 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -529.287958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712976 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.007 local terms energy: -131.650682 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -478.403514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.403514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.627547 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -129.207 Base-Backbone interact. energy: -1.121 local terms energy: -134.040801 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -33.639 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: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -500.024797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769894 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -139.209 Base-Backbone interact. energy: -1.071 local terms energy: -123.733365 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -438.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.451170 (E_RNA) where: Base-Base interactions energy: -323.620 where: short stacking energy: -117.753 Base-Backbone interact. energy: 0.165 local terms energy: -117.995906 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 3.263 (S_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: 432 Temperature: 1.350000 Total energy: -365.402044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.402044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.312159 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -99.101 Base-Backbone interact. energy: -1.342 local terms energy: -111.100028 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -587.927104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654066 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -153.324 Base-Backbone interact. energy: 0.502 local terms energy: -178.283179 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -578.613789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762399 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -146.212 Base-Backbone interact. energy: -1.269 local terms energy: -159.991074 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -568.267519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231871 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -152.923 Base-Backbone interact. energy: -1.008 local terms energy: -149.015823 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -44.074 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -567.176955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797037 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -147.713 Base-Backbone interact. energy: -1.553 local terms energy: -159.578684 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -554.608601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733790 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.862 local terms energy: -158.557327 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -540.390056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749288 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -152.573 Base-Backbone interact. energy: -1.046 local terms energy: -135.111693 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -472.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.695309 (E_RNA) where: Base-Base interactions energy: -337.755 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.701 local terms energy: -135.239732 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -28.432 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -494.768330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456376 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -128.609 Base-Backbone interact. energy: -1.295 local terms energy: -128.853904 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -36.566 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -451.431290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.431290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.242519 (E_RNA) where: Base-Base interactions energy: -330.633 where: short stacking energy: -117.663 Base-Backbone interact. energy: 0.678 local terms energy: -123.287208 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -29.610 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -384.663503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457391 (E_RNA) where: Base-Base interactions energy: -271.761 where: short stacking energy: -117.275 Base-Backbone interact. energy: 0.220 local terms energy: -118.916053 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -597.054617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502602 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.970 local terms energy: -163.725046 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -581.262899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773311 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -154.671 Base-Backbone interact. energy: -1.296 local terms energy: -164.724800 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -566.141943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.141943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879552 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.802 local terms energy: -164.863965 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -559.913696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856525 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.516 local terms energy: -150.878172 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -560.068732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090078 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.102 local terms energy: -163.618225 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.021 (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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -550.833185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197939 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -147.887 Base-Backbone interact. energy: -1.509 local terms energy: -136.695494 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -489.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735554 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.626 local terms energy: -129.141143 where: bonds (distance) C4'-P energy: -5.791 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -478.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974372 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.398 local terms energy: -126.894953 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -33.086 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -446.555663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.555663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.696075 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -115.924 Base-Backbone interact. energy: -1.025 local terms energy: -129.868843 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -372.619725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.074946 (E_RNA) where: Base-Base interactions energy: -268.476 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.878 local terms energy: -111.721529 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -22.403 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.796885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465172 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -166.076 Base-Backbone interact. energy: -1.067 local terms energy: -165.587395 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -573.859198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.167827 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.684 local terms energy: -159.733036 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -564.970763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315242 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.027 local terms energy: -158.335038 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -539.079933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.316281 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -145.259 Base-Backbone interact. energy: -1.717 local terms energy: -144.388771 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -554.248813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169260 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -142.917 Base-Backbone interact. energy: -2.493 local terms energy: -150.597217 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -43.409 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -520.531057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.531057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036348 (E_RNA) where: Base-Base interactions energy: -376.328 where: short stacking energy: -148.767 Base-Backbone interact. energy: -1.124 local terms energy: -143.583511 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -524.255696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567046 (E_RNA) where: Base-Base interactions energy: -374.515 where: short stacking energy: -135.725 Base-Backbone interact. energy: -2.501 local terms energy: -147.551485 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -467.595278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.595278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.860782 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -128.635 Base-Backbone interact. energy: 0.376 local terms energy: -122.460968 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -27.404 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -459.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.094290 (E_RNA) where: Base-Base interactions energy: -337.307 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.009 local terms energy: -122.778448 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -361.787046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.787046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493076 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.153 local terms energy: -114.393975 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 5.706 (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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -593.755805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.755805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970492 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -160.786 Base-Backbone interact. energy: -1.628 local terms energy: -173.599431 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -567.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965499 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.826 local terms energy: -164.304690 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -559.896730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.374814 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -142.728 Base-Backbone interact. energy: -1.237 local terms energy: -153.447396 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -545.997040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.319945 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -151.145 Base-Backbone interact. energy: -1.130 local terms energy: -136.656631 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -557.587342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720158 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -160.073 Base-Backbone interact. energy: -2.522 local terms energy: -156.366581 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -548.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787579 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.183 local terms energy: -144.408916 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -45.957 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -506.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690850 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -133.346 Base-Backbone interact. energy: -1.094 local terms energy: -129.656579 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -464.755803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.755803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.902966 (E_RNA) where: Base-Base interactions energy: -344.100 where: short stacking energy: -126.468 Base-Backbone interact. energy: 1.529 local terms energy: -123.331993 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -445.152032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958045 (E_RNA) where: Base-Base interactions energy: -315.183 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.438 local terms energy: -133.336785 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -31.112 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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -350.954140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.954140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.431885 (E_RNA) where: Base-Base interactions energy: -255.568 where: short stacking energy: -88.980 Base-Backbone interact. energy: -1.408 local terms energy: -100.456052 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -18.009 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.995244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.058423 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -158.682 Base-Backbone interact. energy: -1.173 local terms energy: -165.155744 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -582.770458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862013 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -153.914 Base-Backbone interact. energy: -2.286 local terms energy: -160.903169 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -559.025749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122646 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -146.838 Base-Backbone interact. energy: -2.168 local terms energy: -159.253876 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -551.983913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132831 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -147.314 Base-Backbone interact. energy: -1.031 local terms energy: -153.803503 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -532.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292710 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -150.799 Base-Backbone interact. energy: -1.220 local terms energy: -153.988496 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.268134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198578 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -154.001 Base-Backbone interact. energy: -1.434 local terms energy: -149.240941 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -523.224365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.224365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.052532 (E_RNA) where: Base-Base interactions energy: -380.865 where: short stacking energy: -143.037 Base-Backbone interact. energy: 0.354 local terms energy: -144.540895 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -472.790962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.276333 (E_RNA) where: Base-Base interactions energy: -333.839 where: short stacking energy: -123.323 Base-Backbone interact. energy: 2.420 local terms energy: -143.857194 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -30.790 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -435.683774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.683774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.695983 (E_RNA) where: Base-Base interactions energy: -305.396 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.709 local terms energy: -130.590911 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -339.735822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.735822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.921918 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.771 local terms energy: -106.044709 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -595.615210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803316 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -165.345 Base-Backbone interact. energy: 0.751 local terms energy: -149.099514 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -45.745 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -574.265062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584654 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -153.450 Base-Backbone interact. energy: -1.672 local terms energy: -162.393543 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -575.549415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255066 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -161.006 Base-Backbone interact. energy: 0.166 local terms energy: -159.547327 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -545.416325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224456 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -156.737 Base-Backbone interact. energy: -1.501 local terms energy: -144.022544 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -551.624422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033704 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -147.656 Base-Backbone interact. energy: -1.397 local terms energy: -156.145278 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -549.985668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.792778 (E_RNA) where: Base-Base interactions energy: -412.953 where: short stacking energy: -149.331 Base-Backbone interact. energy: 0.259 local terms energy: -138.097844 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -462.867081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126762 (E_RNA) where: Base-Base interactions energy: -333.247 where: short stacking energy: -122.404 Base-Backbone interact. energy: 0.942 local terms energy: -130.821900 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.209699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.209699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.989520 (E_RNA) where: Base-Base interactions energy: -373.242 where: short stacking energy: -134.562 Base-Backbone interact. energy: -1.045 local terms energy: -129.702734 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -34.269 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -436.315024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.315024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.347259 (E_RNA) where: Base-Base interactions energy: -315.696 where: short stacking energy: -111.124 Base-Backbone interact. energy: -1.327 local terms energy: -120.323638 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -365.530734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.530734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890441 (E_RNA) where: Base-Base interactions energy: -250.176 where: short stacking energy: -96.161 Base-Backbone interact. energy: 0.067 local terms energy: -124.782023 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 9.360 (S_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: 439 Temperature: 0.900000 Total energy: -596.364329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626490 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -155.274 Base-Backbone interact. energy: 0.264 local terms energy: -157.968391 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -576.437599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.437599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825118 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -160.603 Base-Backbone interact. energy: -1.414 local terms energy: -160.002858 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -563.122394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.214587 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -149.090 Base-Backbone interact. energy: -1.226 local terms energy: -163.706316 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -561.434337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997572 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.946 local terms energy: -161.124919 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -534.744386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106331 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -141.659 Base-Backbone interact. energy: -0.972 local terms energy: -149.356495 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -40.539 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -551.181409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702217 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -152.319 Base-Backbone interact. energy: -1.615 local terms energy: -133.422122 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -482.042107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467058 (E_RNA) where: Base-Base interactions energy: -349.211 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.800 local terms energy: -133.456326 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -33.364 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -511.601067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193350 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -141.853 Base-Backbone interact. energy: 0.194 local terms energy: -135.365845 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -437.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.336918 (E_RNA) where: Base-Base interactions energy: -310.011 where: short stacking energy: -118.921 Base-Backbone interact. energy: -1.227 local terms energy: -127.099197 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -363.428376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.935122 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -103.861 Base-Backbone interact. energy: 1.541 local terms energy: -107.193067 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -591.879409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555049 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -156.994 Base-Backbone interact. energy: -1.130 local terms energy: -168.357976 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -598.700523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.556654 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -160.279 Base-Backbone interact. energy: -1.384 local terms energy: -158.919418 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.524 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -536.505968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049258 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -143.598 Base-Backbone interact. energy: -1.022 local terms energy: -145.958360 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -547.516055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.516055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682732 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -150.873 Base-Backbone interact. energy: -2.077 local terms energy: -158.847781 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.167 (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: 440 Temperature: 1.100000 Total energy: -558.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819109 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.887 local terms energy: -144.611864 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -45.803 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -516.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699160 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -147.035 Base-Backbone interact. energy: -1.305 local terms energy: -132.391607 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -521.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218816 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.986 local terms energy: -138.868409 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -472.228892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954187 (E_RNA) where: Base-Base interactions energy: -343.041 where: short stacking energy: -129.813 Base-Backbone interact. energy: -1.952 local terms energy: -127.960890 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -447.691353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.691353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.999200 (E_RNA) where: Base-Base interactions energy: -314.663 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.782 local terms energy: -133.554200 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -365.876152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.876152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.747446 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -97.551 Base-Backbone interact. energy: -2.637 local terms energy: -102.597789 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -13.948 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -587.153131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534656 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -156.663 Base-Backbone interact. energy: -1.719 local terms energy: -158.456456 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -593.603060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281315 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.550 local terms energy: -154.418834 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -556.617500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321483 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -153.242 Base-Backbone interact. energy: -2.188 local terms energy: -149.225945 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -570.083736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239109 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.231 local terms energy: -154.014214 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -42.511 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -539.021511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422626 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -145.717 Base-Backbone interact. energy: -1.786 local terms energy: -152.791881 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -525.725496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035589 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -129.295 Base-Backbone interact. energy: 0.296 local terms energy: -146.094792 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -519.114964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080350 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.949 local terms energy: -135.368418 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -473.223457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.223457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.700998 (E_RNA) where: Base-Base interactions energy: -335.430 where: short stacking energy: -130.186 Base-Backbone interact. energy: -2.413 local terms energy: -137.857333 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.144 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -431.269627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.269627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.951899 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -118.699 Base-Backbone interact. energy: 0.481 local terms energy: -125.215133 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 3.682 (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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -366.636668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.636668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.581578 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -101.474 Base-Backbone interact. energy: -1.423 local terms energy: -114.467050 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -593.662165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130945 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.894 local terms energy: -158.217776 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -586.002141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539504 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -156.244 Base-Backbone interact. energy: 2.576 local terms energy: -172.914198 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -570.335131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227967 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -153.196 Base-Backbone interact. energy: -1.169 local terms energy: -147.336261 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -569.737266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214237 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -151.495 Base-Backbone interact. energy: -2.562 local terms energy: -159.296976 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -545.615658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182179 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -143.673 Base-Backbone interact. energy: -1.785 local terms energy: -150.551759 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -544.654667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308574 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.652 local terms energy: -148.606838 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -481.717562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476737 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.836 local terms energy: -130.828090 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -523.306355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021735 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.654 local terms energy: -138.865377 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -447.348467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.348467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.374566 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -117.101 Base-Backbone interact. energy: 0.625 local terms energy: -138.984804 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -394.389379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074245 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.617 local terms energy: -124.219456 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -30.760 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.905899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295903 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.583 local terms energy: -169.916035 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -581.873767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.873767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014483 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -161.860 Base-Backbone interact. energy: -1.776 local terms energy: -159.666566 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -583.694935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856819 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.602 local terms energy: -161.507393 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.427 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -556.606249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873322 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -154.419 Base-Backbone interact. energy: -1.572 local terms energy: -148.897703 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -546.804944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317285 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -152.485 Base-Backbone interact. energy: -2.188 local terms energy: -144.866952 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -41.124 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -542.989790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714493 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.988 local terms energy: -153.602220 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -496.699211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491149 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -131.071 Base-Backbone interact. energy: 0.689 local terms energy: -139.516376 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -519.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.426188 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.723 local terms energy: -152.806140 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -455.587053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.968676 (E_RNA) where: Base-Base interactions energy: -339.715 where: short stacking energy: -131.435 Base-Backbone interact. energy: 1.079 local terms energy: -119.332063 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -25.744 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -367.741933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.741933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207302 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -104.832 Base-Backbone interact. energy: -0.402 local terms energy: -122.605560 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -24.879 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -595.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939265 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.515 local terms energy: -166.620122 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.192 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: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -590.266582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549994 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.689 local terms energy: -162.553173 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -564.672393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.672393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588210 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -154.631 Base-Backbone interact. energy: -1.714 local terms energy: -149.175352 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -553.835222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135071 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -147.552 Base-Backbone interact. energy: -2.008 local terms energy: -146.659273 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -553.531522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128699 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -158.837 Base-Backbone interact. energy: -1.049 local terms energy: -159.351109 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.028 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -532.595348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.595348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.670431 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.563 local terms energy: -142.303826 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.075 (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: 444 Temperature: 1.200000 Total energy: -515.565761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.565761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938932 (E_RNA) where: Base-Base interactions energy: -381.551 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.864 local terms energy: -134.523547 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -489.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.594053 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -140.434 Base-Backbone interact. energy: 0.676 local terms energy: -122.943545 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -442.700045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.599100 (E_RNA) where: Base-Base interactions energy: -325.468 where: short stacking energy: -115.519 Base-Backbone interact. energy: -1.030 local terms energy: -118.101231 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -28.356 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -384.128977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.294674 (E_RNA) where: Base-Base interactions energy: -286.631 where: short stacking energy: -108.308 Base-Backbone interact. energy: -1.366 local terms energy: -100.297610 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 4.166 (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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -603.327848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939490 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.794 local terms energy: -164.533289 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -587.995347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235074 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.605 local terms energy: -163.864429 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.341 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -565.955727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462111 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -157.435 Base-Backbone interact. energy: -1.243 local terms energy: -154.938674 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -557.449317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815865 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -147.201 Base-Backbone interact. energy: -1.164 local terms energy: -155.123286 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -541.925828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393356 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -151.504 Base-Backbone interact. energy: -1.282 local terms energy: -143.418084 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -38.431 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -545.992970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185495 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.952 local terms energy: -153.186062 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.193 (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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -517.879819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.879819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097764 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -146.564 Base-Backbone interact. energy: 0.719 local terms energy: -134.978438 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -465.167249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.167249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.177514 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -137.986 Base-Backbone interact. energy: -1.959 local terms energy: -112.415300 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -28.959 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -457.975879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.975879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966589 (E_RNA) where: Base-Base interactions energy: -319.575 where: short stacking energy: -114.257 Base-Backbone interact. energy: 0.563 local terms energy: -142.954991 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -379.020559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.249593 (E_RNA) where: Base-Base interactions energy: -269.142 where: short stacking energy: -114.357 Base-Backbone interact. energy: -1.623 local terms energy: -111.484633 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.614 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.039524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831174 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.795 local terms energy: -162.707629 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.787868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970256 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -164.454 Base-Backbone interact. energy: -1.055 local terms energy: -172.123370 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -47.073 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -574.856420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.856420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111305 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -155.812 Base-Backbone interact. energy: -1.812 local terms energy: -152.780992 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -565.258259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141334 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -149.845 Base-Backbone interact. energy: 0.173 local terms energy: -152.284190 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -534.458842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.484997 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.902 local terms energy: -152.030934 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -538.538817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032885 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -134.916 Base-Backbone interact. energy: -1.253 local terms energy: -143.639363 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -514.221668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.773482 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -131.494 Base-Backbone interact. energy: 0.427 local terms energy: -134.592199 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -465.903018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.903018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234012 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.608 local terms energy: -124.435853 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -444.510068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.510068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.581800 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.861 local terms energy: -117.110661 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -395.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635555 (E_RNA) where: Base-Base interactions energy: -281.342 where: short stacking energy: -115.115 Base-Backbone interact. energy: 1.089 local terms energy: -118.382716 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -596.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744244 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -152.563 Base-Backbone interact. energy: -1.490 local terms energy: -167.480998 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -44.793 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -579.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653414 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -140.646 Base-Backbone interact. energy: -2.420 local terms energy: -166.722398 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.022 (S_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: 447 Temperature: 1.000000 Total energy: -574.111076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124304 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.409 local terms energy: -163.050219 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.177 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: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -578.111304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001748 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -155.413 Base-Backbone interact. energy: -1.945 local terms energy: -151.936733 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -566.692038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998739 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -152.243 Base-Backbone interact. energy: -1.770 local terms energy: -140.117362 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -524.026989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.521317 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -137.816 Base-Backbone interact. energy: -2.126 local terms energy: -143.381107 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -513.671871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.519955 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -128.781 Base-Backbone interact. energy: -1.434 local terms energy: -138.788702 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -456.488698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.488698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.906338 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.550 local terms energy: -111.531233 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -430.924444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.924444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.798445 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.515 local terms energy: -113.591844 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -396.988700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.988700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.170103 (E_RNA) where: Base-Base interactions energy: -280.518 where: short stacking energy: -117.054 Base-Backbone interact. energy: 1.426 local terms energy: -122.077752 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -587.437241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584812 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.978 local terms energy: -162.788496 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.955 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -591.956466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748414 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -159.366 Base-Backbone interact. energy: 0.829 local terms energy: -156.387886 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -574.516826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920625 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.960 local terms energy: -157.242496 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -43.804 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -550.181039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126999 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -149.679 Base-Backbone interact. energy: -1.622 local terms energy: -164.417740 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -46.766 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -565.954420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938550 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -147.800 Base-Backbone interact. energy: 3.691 local terms energy: -150.422250 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -523.620120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399887 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -143.028 Base-Backbone interact. energy: 2.871 local terms energy: -144.975839 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -488.081700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293164 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -122.565 Base-Backbone interact. energy: 6.110 local terms energy: -135.602507 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -446.433833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.433833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.444494 (E_RNA) where: Base-Base interactions energy: -321.695 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.536 local terms energy: -125.213900 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -434.578006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.578006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884955 (E_RNA) where: Base-Base interactions energy: -325.148 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.286 local terms energy: -110.451012 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -391.474100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.474100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.180918 (E_RNA) where: Base-Base interactions energy: -270.422 where: short stacking energy: -117.138 Base-Backbone interact. energy: -1.091 local terms energy: -124.668312 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -25.958 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -597.536094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760831 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -163.745 Base-Backbone interact. energy: 1.161 local terms energy: -168.555354 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -586.650087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074605 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -158.477 Base-Backbone interact. energy: -1.271 local terms energy: -157.506646 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -584.193797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121434 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.607 local terms energy: -173.565320 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.928 (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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -570.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543624 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -154.409 Base-Backbone interact. energy: -1.165 local terms energy: -157.663060 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -44.694 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -547.382785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277425 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -153.509 Base-Backbone interact. energy: -1.102 local terms energy: -153.710831 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -524.117495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.117495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694239 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -135.914 Base-Backbone interact. energy: -1.272 local terms energy: -147.485635 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -462.157875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.157875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726016 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -121.663 Base-Backbone interact. energy: -2.415 local terms energy: -121.790070 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -445.173286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.173286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.357549 (E_RNA) where: Base-Base interactions energy: -305.534 where: short stacking energy: -122.717 Base-Backbone interact. energy: -2.414 local terms energy: -140.409345 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -36.684 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -420.813358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.813358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.568073 (E_RNA) where: Base-Base interactions energy: -296.717 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.368 local terms energy: -126.483214 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -25.758 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -384.632212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.632212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.147504 (E_RNA) where: Base-Base interactions energy: -269.078 where: short stacking energy: -104.614 Base-Backbone interact. energy: -1.259 local terms energy: -115.810526 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -20.693 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -598.260887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502283 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -160.833 Base-Backbone interact. energy: -1.198 local terms energy: -171.835674 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -585.450583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298573 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -151.223 Base-Backbone interact. energy: -1.243 local terms energy: -161.271448 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -582.471635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615821 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -150.405 Base-Backbone interact. energy: -1.461 local terms energy: -160.348212 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -573.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632342 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -156.730 Base-Backbone interact. energy: -1.633 local terms energy: -156.657884 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -44.837 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -544.740876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223785 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -143.558 Base-Backbone interact. energy: 0.227 local terms energy: -147.527656 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -552.105733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357019 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -145.591 Base-Backbone interact. energy: -1.405 local terms energy: -147.911472 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -468.114735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.114735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845236 (E_RNA) where: Base-Base interactions energy: -348.043 where: short stacking energy: -133.389 Base-Backbone interact. energy: 0.472 local terms energy: -122.274823 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -32.311 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -473.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553675 (E_RNA) where: Base-Base interactions energy: -358.271 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.641 local terms energy: -115.642572 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -393.196494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415848 (E_RNA) where: Base-Base interactions energy: -280.663 where: short stacking energy: -115.058 Base-Backbone interact. energy: -1.280 local terms energy: -116.472610 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -29.092 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -431.038084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.038084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.119950 (E_RNA) where: Base-Base interactions energy: -317.716 where: short stacking energy: -102.927 Base-Backbone interact. energy: -1.859 local terms energy: -113.544532 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -25.598 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -592.690060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287639 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -165.179 Base-Backbone interact. energy: -1.120 local terms energy: -167.868222 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -586.056329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932471 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.537 local terms energy: -162.248860 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -564.469442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.469442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552937 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -154.147 Base-Backbone interact. energy: 0.327 local terms energy: -158.369166 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -560.692677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601560 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -154.619 Base-Backbone interact. energy: -2.588 local terms energy: -146.851083 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -543.430669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329294 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -146.316 Base-Backbone interact. energy: -2.361 local terms energy: -143.236804 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -542.975045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721796 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -145.748 Base-Backbone interact. energy: -2.910 local terms energy: -142.399035 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -459.331547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.331547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.117820 (E_RNA) where: Base-Base interactions energy: -332.987 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.494 local terms energy: -126.636029 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -427.900195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.900195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.234871 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.328 local terms energy: -122.114833 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -457.230533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.230533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.263569 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -118.252 Base-Backbone interact. energy: -1.253 local terms energy: -122.489852 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -431.824119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.824119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.601201 (E_RNA) where: Base-Base interactions energy: -323.494 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.227 local terms energy: -109.880021 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -23.562 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -591.705166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160387 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -163.384 Base-Backbone interact. energy: 3.664 local terms energy: -167.996912 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -582.150969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311916 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -152.541 Base-Backbone interact. energy: -1.022 local terms energy: -157.629259 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -576.164324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.164324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681689 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.610 local terms energy: -159.062758 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -557.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110763 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -162.363 Base-Backbone interact. energy: 0.655 local terms energy: -154.006747 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -558.234162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766433 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -148.689 Base-Backbone interact. energy: -2.006 local terms energy: -161.952535 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -546.356467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.356467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617715 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -143.127 Base-Backbone interact. energy: 0.057 local terms energy: -142.634949 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -472.930364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.972251 (E_RNA) where: Base-Base interactions energy: -346.748 where: short stacking energy: -129.404 Base-Backbone interact. energy: 0.975 local terms energy: -129.198956 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -30.111 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -428.766056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.766056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.970896 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -115.985 Base-Backbone interact. energy: -1.144 local terms energy: -131.075799 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -25.358 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -485.020790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.020790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274534 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.462 local terms energy: -113.397494 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -37.799 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -370.887644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.357161 (E_RNA) where: Base-Base interactions energy: -266.568 where: short stacking energy: -100.081 Base-Backbone interact. energy: 0.197 local terms energy: -108.986037 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 4.470 (S_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: 453 Temperature: 0.900000 Total energy: -598.262669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744668 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -159.814 Base-Backbone interact. energy: -2.563 local terms energy: -161.068699 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -583.669744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937359 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -148.639 Base-Backbone interact. energy: -1.254 local terms energy: -160.075906 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -43.787 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -579.846847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176490 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -147.382 Base-Backbone interact. energy: -1.781 local terms energy: -164.858165 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -561.123647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333391 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -145.468 Base-Backbone interact. energy: -1.227 local terms energy: -149.328931 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -545.026060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581847 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.964 local terms energy: -152.519475 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -544.312372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412483 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.611 local terms energy: -149.988958 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -470.280959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.179149 (E_RNA) where: Base-Base interactions energy: -346.961 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.003 local terms energy: -124.214389 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -489.936554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.160810 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -126.018 Base-Backbone interact. energy: -1.088 local terms energy: -131.594847 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -395.301924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.301924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.476852 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.916 local terms energy: -112.068117 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 5.175 (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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -403.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.112646 (E_RNA) where: Base-Base interactions energy: -295.444 where: short stacking energy: -100.392 Base-Backbone interact. energy: 1.535 local terms energy: -111.203071 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -26.223 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -588.020188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731724 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -147.393 Base-Backbone interact. energy: -1.335 local terms energy: -153.758169 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -584.390938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.390938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801800 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -154.327 Base-Backbone interact. energy: -2.202 local terms energy: -165.176353 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -568.293281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437447 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.550 local terms energy: -162.326323 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -552.011770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432485 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.385 local terms energy: -149.380336 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220589 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -148.147 Base-Backbone interact. energy: -1.472 local terms energy: -150.918444 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -541.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185546 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -151.685 Base-Backbone interact. energy: -1.632 local terms energy: -151.110001 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -511.828098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614704 (E_RNA) where: Base-Base interactions energy: -388.125 where: short stacking energy: -126.885 Base-Backbone interact. energy: -1.068 local terms energy: -123.421572 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -38.759 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -451.886207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.886207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.712986 (E_RNA) where: Base-Base interactions energy: -344.797 where: short stacking energy: -122.509 Base-Backbone interact. energy: 0.398 local terms energy: -109.313346 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -31.033 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -406.845409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709126 (E_RNA) where: Base-Base interactions energy: -286.379 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.854 local terms energy: -124.475844 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -408.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.666080 (E_RNA) where: Base-Base interactions energy: -286.192 where: short stacking energy: -123.784 Base-Backbone interact. energy: 1.641 local terms energy: -128.115113 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -28.809 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -585.326026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610765 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.538 local terms energy: -167.554074 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -574.602944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749591 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -147.397 Base-Backbone interact. energy: -3.098 local terms energy: -157.059340 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -565.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608687 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -153.651 Base-Backbone interact. energy: -1.246 local terms energy: -156.830518 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -565.608425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671769 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -161.281 Base-Backbone interact. energy: -1.249 local terms energy: -153.626186 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -546.448073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517819 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -145.820 Base-Backbone interact. energy: -1.274 local terms energy: -148.317322 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -533.788617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.788617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.013199 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -138.673 Base-Backbone interact. energy: 0.262 local terms energy: -147.865924 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -40.535 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -527.596694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.735468 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.112 local terms energy: -144.888559 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -397.337431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.687033 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.630 local terms energy: -123.309177 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -424.550357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.550357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.188040 (E_RNA) where: Base-Base interactions energy: -310.613 where: short stacking energy: -106.556 Base-Backbone interact. energy: 0.941 local terms energy: -115.516141 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -401.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.021347 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -114.333 Base-Backbone interact. energy: 0.339 local terms energy: -120.938883 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -593.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612230 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -162.295 Base-Backbone interact. energy: -1.322 local terms energy: -149.380989 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -584.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968304 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -161.350 Base-Backbone interact. energy: -1.036 local terms energy: -166.324556 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.580 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -574.108349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934882 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.295 local terms energy: -157.940838 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -552.221128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502514 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.715 local terms energy: -156.976202 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -538.729434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097098 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -151.321 Base-Backbone interact. energy: 0.193 local terms energy: -144.355763 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -512.021196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614717 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.545 local terms energy: -142.106558 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -524.313880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.313880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077626 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -147.226 Base-Backbone interact. energy: -2.194 local terms energy: -130.317239 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -408.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.792532 (E_RNA) where: Base-Base interactions energy: -286.729 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.032 local terms energy: -127.031468 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 6.398 (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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -410.198850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.198850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.114965 (E_RNA) where: Base-Base interactions energy: -292.249 where: short stacking energy: -109.768 Base-Backbone interact. energy: -1.067 local terms energy: -118.799645 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -22.681 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -407.904574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.539248 (E_RNA) where: Base-Base interactions energy: -284.409 where: short stacking energy: -106.733 Base-Backbone interact. energy: -1.088 local terms energy: -123.042277 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919197 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -162.941 Base-Backbone interact. energy: -1.140 local terms energy: -159.741882 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -579.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138678 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -160.918 Base-Backbone interact. energy: 0.682 local terms energy: -156.661569 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -580.720615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.484684 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.681 local terms energy: -156.214085 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -560.483701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550132 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -145.718 Base-Backbone interact. energy: -1.485 local terms energy: -148.590569 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -539.095374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.621556 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -152.639 Base-Backbone interact. energy: -1.019 local terms energy: -146.052897 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -513.591806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.591806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402246 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.692 local terms energy: -133.973747 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -517.294491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517370 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -136.179 Base-Backbone interact. energy: -1.039 local terms energy: -149.672317 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -410.831067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.951224 (E_RNA) where: Base-Base interactions energy: -288.673 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.721 local terms energy: -127.556535 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -427.690838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.690838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.853719 (E_RNA) where: Base-Base interactions energy: -313.662 where: short stacking energy: -108.121 Base-Backbone interact. energy: 5.215 local terms energy: -121.406004 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -22.756 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -426.045002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.045002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.276128 (E_RNA) where: Base-Base interactions energy: -320.507 where: short stacking energy: -116.125 Base-Backbone interact. energy: -1.881 local terms energy: -104.888757 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -23.029 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -582.112326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.112326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466639 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -158.233 Base-Backbone interact. energy: -1.145 local terms energy: -167.304265 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -585.240740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539698 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -151.089 Base-Backbone interact. energy: -1.334 local terms energy: -158.102068 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -42.334 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: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -576.606496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509086 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -162.010 Base-Backbone interact. energy: -1.379 local terms energy: -152.466216 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -563.402816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184141 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.906 local terms energy: -169.181060 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -535.985445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138452 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -147.147 Base-Backbone interact. energy: -1.059 local terms energy: -132.157689 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -516.215259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.215259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.479568 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -136.014 Base-Backbone interact. energy: 0.060 local terms energy: -136.338396 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -409.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.373489 (E_RNA) where: Base-Base interactions energy: -279.140 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.798 local terms energy: -138.435822 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -495.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661573 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.674 local terms energy: -142.387531 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -434.932731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.932731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.578086 (E_RNA) where: Base-Base interactions energy: -316.932 where: short stacking energy: -114.381 Base-Backbone interact. energy: -1.130 local terms energy: -119.515968 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -23.046 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -408.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.307530 (E_RNA) where: Base-Base interactions energy: -291.648 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.122 local terms energy: -118.537412 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -23.195 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -592.797141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033011 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -164.317 Base-Backbone interact. energy: -1.295 local terms energy: -165.649066 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -572.311567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.311567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486077 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.976 local terms energy: -161.036600 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -586.177399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789314 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.236 local terms energy: -158.204183 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022425 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.569 local terms energy: -146.599031 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -534.266418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.266418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.576998 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -145.245 Base-Backbone interact. energy: -1.864 local terms energy: -142.694755 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -45.169 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -525.910873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.910873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.565022 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -140.318 Base-Backbone interact. energy: -1.456 local terms energy: -143.051193 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -425.061795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.061795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.056849 (E_RNA) where: Base-Base interactions energy: -297.549 where: short stacking energy: -122.250 Base-Backbone interact. energy: 0.639 local terms energy: -133.145904 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -493.596784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.596784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.877053 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.262 local terms energy: -117.532001 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -436.526069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.526069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.414254 (E_RNA) where: Base-Base interactions energy: -313.281 where: short stacking energy: -122.982 Base-Backbone interact. energy: 0.647 local terms energy: -125.781125 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -33.939 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -416.870261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.870261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.673572 (E_RNA) where: Base-Base interactions energy: -301.328 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.745 local terms energy: -115.599764 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -594.494521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488281 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -165.173 Base-Backbone interact. energy: 0.044 local terms energy: -170.019844 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -573.977438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442481 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -157.824 Base-Backbone interact. energy: -1.185 local terms energy: -152.722837 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -565.011820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.805757 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.615 local terms energy: -149.928150 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -569.970566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.970566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934169 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -150.912 Base-Backbone interact. energy: 0.311 local terms energy: -152.712437 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -43.684 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: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -555.664596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.079485 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.477 local terms energy: -150.969824 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -548.469000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643882 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -144.032 Base-Backbone interact. energy: -1.657 local terms energy: -153.203490 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -511.320941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811551 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -147.469 Base-Backbone interact. energy: -1.455 local terms energy: -126.127408 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.137 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -410.940901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.940901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.450236 (E_RNA) where: Base-Base interactions energy: -279.385 where: short stacking energy: -114.302 Base-Backbone interact. energy: 0.061 local terms energy: -134.125856 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -30.856 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -426.878446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.878446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.430044 (E_RNA) where: Base-Base interactions energy: -307.801 where: short stacking energy: -120.125 Base-Backbone interact. energy: -1.011 local terms energy: -121.618575 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. 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: -414.160655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.160655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140425 (E_RNA) where: Base-Base interactions energy: -300.839 where: short stacking energy: -118.515 Base-Backbone interact. energy: -1.254 local terms energy: -114.047240 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -591.828799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626928 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -156.378 Base-Backbone interact. energy: -1.083 local terms energy: -157.002703 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -577.983638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825514 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.977 local terms energy: -163.482407 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -562.600962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786527 (E_RNA) where: Base-Base interactions energy: -404.907 where: short stacking energy: -149.443 Base-Backbone interact. energy: -1.347 local terms energy: -157.532807 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -561.574950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809189 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -148.969 Base-Backbone interact. energy: 1.338 local terms energy: -148.688820 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -559.891650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.891650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385038 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.758 local terms energy: -152.530350 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -536.523744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870089 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -158.739 Base-Backbone interact. energy: 0.378 local terms energy: -155.480974 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -503.988805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.615389 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.185 local terms energy: -143.242677 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -404.281086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.281086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.291431 (E_RNA) where: Base-Base interactions energy: -285.576 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.321 local terms energy: -121.394441 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -414.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.695694 (E_RNA) where: Base-Base interactions energy: -289.348 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.723 local terms energy: -124.624445 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -402.391016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.391016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.504044 (E_RNA) where: Base-Base interactions energy: -294.563 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.369 local terms energy: -109.572323 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -22.484 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -591.183694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742795 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.163 local terms energy: -160.887361 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -576.928977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561706 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -165.318 Base-Backbone interact. energy: -2.013 local terms energy: -156.065415 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -563.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033927 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.830 local terms energy: -161.230868 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.522832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.522832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780041 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -145.663 Base-Backbone interact. energy: 0.249 local terms energy: -141.839780 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -43.176 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -533.974990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.974990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184371 (E_RNA) where: Base-Base interactions energy: -372.589 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.579 local terms energy: -161.015766 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -519.639291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.639291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055630 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.910 local terms energy: -137.258229 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -499.043959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.843030 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.416 local terms energy: -154.358748 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -36.771 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -409.192772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.192772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.830735 (E_RNA) where: Base-Base interactions energy: -282.993 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.689 local terms energy: -130.148556 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -29.876 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -442.945745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.945745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672355 (E_RNA) where: Base-Base interactions energy: -321.914 where: short stacking energy: -129.152 Base-Backbone interact. energy: 5.064 local terms energy: -128.822346 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -28.152 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -407.464397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.464397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.022671 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.164 local terms energy: -130.835602 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -595.662476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986152 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.384 local terms energy: -156.938269 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -573.706278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371634 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.364 local terms energy: -161.078444 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -582.705529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894171 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -159.980 Base-Backbone interact. energy: -2.156 local terms energy: -153.474509 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -534.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114522 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -152.376 Base-Backbone interact. energy: -2.768 local terms energy: -151.478711 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -543.025017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504496 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.748 local terms energy: -150.947837 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -537.948344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.948344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104341 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -133.221 Base-Backbone interact. energy: -1.884 local terms energy: -149.525117 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.156 (S_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: 463 Temperature: 1.200000 Total energy: -493.648007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.648007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725236 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.338 local terms energy: -120.723523 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -456.226637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.226637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.265207 (E_RNA) where: Base-Base interactions energy: -339.834 where: short stacking energy: -133.841 Base-Backbone interact. energy: 0.498 local terms energy: -118.928541 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -30.273 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -402.978796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019043 (E_RNA) where: Base-Base interactions energy: -279.514 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.956 local terms energy: -125.548542 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -27.818 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -376.218927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.218927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170752 (E_RNA) where: Base-Base interactions energy: -262.447 where: short stacking energy: -92.984 Base-Backbone interact. energy: -0.630 local terms energy: -120.093239 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -584.514597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825001 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -153.675 Base-Backbone interact. energy: -1.755 local terms energy: -161.937933 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -595.816862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706246 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -157.283 Base-Backbone interact. energy: 0.863 local terms energy: -159.080274 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -577.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444062 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -153.187 Base-Backbone interact. energy: 1.034 local terms energy: -156.888574 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -541.920021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.920021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024959 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.613 local terms energy: -148.797411 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.098 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -540.311132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.311132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.000566 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -141.422 Base-Backbone interact. energy: -2.147 local terms energy: -161.601993 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -539.072331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.072331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.352502 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.896 local terms energy: -144.901024 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -500.667688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.667688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.767256 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -132.927 Base-Backbone interact. energy: 1.633 local terms energy: -128.340630 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.100 (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: 464 Temperature: 1.250000 Total energy: -443.859539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.859539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.063425 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.601 local terms energy: -123.314902 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -405.919278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.919278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.010441 (E_RNA) where: Base-Base interactions energy: -278.527 where: short stacking energy: -118.706 Base-Backbone interact. energy: -1.032 local terms energy: -129.451672 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -30.612 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -391.223164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.223164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063986 (E_RNA) where: Base-Base interactions energy: -285.350 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.288 local terms energy: -106.425788 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -21.108 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -582.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593425 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -162.848 Base-Backbone interact. energy: -1.026 local terms energy: -161.707600 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661083 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -162.632 Base-Backbone interact. energy: -1.545 local terms energy: -165.272556 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -574.737060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030033 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -144.784 Base-Backbone interact. energy: -1.378 local terms energy: -164.536345 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -44.091 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: 465 Temperature: 1.050000 Total energy: -545.736460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803670 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -149.073 Base-Backbone interact. energy: -1.462 local terms energy: -150.481807 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -529.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144909 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.947 local terms energy: -151.745751 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -532.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170832 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.921 local terms energy: -144.769615 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -45.302 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -516.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.054531 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.814 local terms energy: -142.804580 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -448.771528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.614703 (E_RNA) where: Base-Base interactions energy: -329.841 where: short stacking energy: -126.565 Base-Backbone interact. energy: 4.224 local terms energy: -124.998005 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 1.843 (S_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: 465 Temperature: 1.300000 Total energy: -403.308223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.677016 (E_RNA) where: Base-Base interactions energy: -289.453 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.604 local terms energy: -116.620030 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.248 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -387.514722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158654 (E_RNA) where: Base-Base interactions energy: -288.416 where: short stacking energy: -118.725 Base-Backbone interact. energy: 1.874 local terms energy: -103.617002 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -597.405315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799575 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.757 local terms energy: -171.615164 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -44.738 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -583.829574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628584 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -158.854 Base-Backbone interact. energy: -1.321 local terms energy: -164.656167 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -559.833780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264168 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -149.263 Base-Backbone interact. energy: 1.135 local terms energy: -159.945495 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -44.368 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: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -526.594602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.594602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925821 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.101 local terms energy: -150.117429 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -546.314291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556462 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -148.072 Base-Backbone interact. energy: -1.822 local terms energy: -158.004678 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -537.977445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.678632 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -140.749 Base-Backbone interact. energy: -1.197 local terms energy: -151.261699 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -496.482550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.482550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219924 (E_RNA) where: Base-Base interactions energy: -356.266 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.549 local terms energy: -140.404497 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -447.267506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.267506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.873775 (E_RNA) where: Base-Base interactions energy: -327.014 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.296 local terms energy: -121.562989 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -23.072 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -418.245388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.245388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.229188 (E_RNA) where: Base-Base interactions energy: -283.031 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.515 local terms energy: -139.682470 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -398.974176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.963660 (E_RNA) where: Base-Base interactions energy: -276.972 where: short stacking energy: -112.498 Base-Backbone interact. energy: 0.993 local terms energy: -124.984714 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -24.434 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.289558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372044 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -160.615 Base-Backbone interact. energy: -1.612 local terms energy: -166.745450 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.082 (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: 467 Temperature: 0.950000 Total energy: -584.883766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077959 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -161.767 Base-Backbone interact. energy: 0.096 local terms energy: -162.766196 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -553.006558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769236 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.203 local terms energy: -159.241905 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -560.261507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142075 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -146.925 Base-Backbone interact. energy: -1.326 local terms energy: -156.007082 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -542.523434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640516 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -151.351 Base-Backbone interact. energy: -1.308 local terms energy: -147.095053 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -536.740823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683114 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -153.678 Base-Backbone interact. energy: -2.291 local terms energy: -144.230776 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -505.105369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.390974 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.759 local terms energy: -142.696319 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -437.617097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.617097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.185518 (E_RNA) where: Base-Base interactions energy: -312.071 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.003 local terms energy: -128.111558 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -28.304 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -425.447907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.447907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152650 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -119.598 Base-Backbone interact. energy: -1.446 local terms energy: -114.848298 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -27.011 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -404.899727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.899727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.340115 (E_RNA) where: Base-Base interactions energy: -291.475 where: short stacking energy: -116.858 Base-Backbone interact. energy: -1.417 local terms energy: -120.448686 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -597.440677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.718392 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.325 local terms energy: -160.571066 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -575.757322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760516 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.451 local terms energy: -162.869616 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -562.867242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996895 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -155.306 Base-Backbone interact. energy: -2.082 local terms energy: -152.510359 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -556.932936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895768 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -162.539 Base-Backbone interact. energy: -1.473 local terms energy: -155.640095 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -534.376287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139018 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -139.375 Base-Backbone interact. energy: -1.790 local terms energy: -146.246046 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -525.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.979683 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.560 local terms energy: -145.240647 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -44.964 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: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -501.212930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.212930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500523 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -143.571 Base-Backbone interact. energy: -1.399 local terms energy: -156.630501 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -428.896587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.896587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.125754 (E_RNA) where: Base-Base interactions energy: -314.751 where: short stacking energy: -124.623 Base-Backbone interact. energy: 3.394 local terms energy: -118.768427 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -431.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.075448 (E_RNA) where: Base-Base interactions energy: -317.293 where: short stacking energy: -124.810 Base-Backbone interact. energy: 0.082 local terms energy: -115.864667 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -31.946 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -387.524614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.524614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.898933 (E_RNA) where: Base-Base interactions energy: -276.331 where: short stacking energy: -104.759 Base-Backbone interact. energy: 1.721 local terms energy: -117.289536 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.020744 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.987 local terms energy: -176.042252 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -571.859705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188662 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -158.083 Base-Backbone interact. energy: -1.936 local terms energy: -152.962476 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -562.285521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754665 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -146.784 Base-Backbone interact. energy: -1.591 local terms energy: -140.382628 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -543.266886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.266886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435369 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.771 local terms energy: -144.563835 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -533.678208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.678208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217075 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.752 local terms energy: -148.175836 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -518.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.484346 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -146.042 Base-Backbone interact. energy: -2.070 local terms energy: -147.099502 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -487.452576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199524 (E_RNA) where: Base-Base interactions energy: -352.550 where: short stacking energy: -130.194 Base-Backbone interact. energy: 0.053 local terms energy: -135.702364 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -442.995216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.995216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.078111 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.327 local terms energy: -127.989836 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -409.058877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.058877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.458766 (E_RNA) where: Base-Base interactions energy: -303.177 where: short stacking energy: -112.672 Base-Backbone interact. energy: 5.321 local terms energy: -111.603529 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -382.913138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.913138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.269860 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.998 local terms energy: -119.229356 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -599.690929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777222 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.342 local terms energy: -171.051004 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -44.684 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -572.713424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173967 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -155.831 Base-Backbone interact. energy: -1.359 local terms energy: -169.201439 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.165 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: 470 Temperature: 1.000000 Total energy: -569.071210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128975 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -159.726 Base-Backbone interact. energy: 6.324 local terms energy: -154.654537 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -556.741827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674263 (E_RNA) where: Base-Base interactions energy: -407.632 where: short stacking energy: -153.033 Base-Backbone interact. energy: -1.268 local terms energy: -148.773918 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -549.013064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.158064 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -150.137 Base-Backbone interact. energy: -1.974 local terms energy: -148.647430 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -516.760203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234280 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -137.272 Base-Backbone interact. energy: -2.707 local terms energy: -133.457854 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.373 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -514.905667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393250 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -137.389 Base-Backbone interact. energy: -1.983 local terms energy: -140.234684 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 1.488 (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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -428.631414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.631414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.475812 (E_RNA) where: Base-Base interactions energy: -311.631 where: short stacking energy: -103.830 Base-Backbone interact. energy: 0.786 local terms energy: -118.629974 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -393.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.938271 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.812 local terms energy: -129.675109 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -383.558079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.061600 (E_RNA) where: Base-Base interactions energy: -283.154 where: short stacking energy: -100.853 Base-Backbone interact. energy: 1.217 local terms energy: -102.124512 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -589.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941185 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.730 local terms energy: -158.657720 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -43.862 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -576.835857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320727 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -158.762 Base-Backbone interact. energy: -1.516 local terms energy: -159.419974 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -547.210238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.210238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813082 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -143.669 Base-Backbone interact. energy: -1.270 local terms energy: -147.203227 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -553.715571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018964 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -146.132 Base-Backbone interact. energy: 0.410 local terms energy: -150.580854 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -555.175943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454758 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -154.973 Base-Backbone interact. energy: 0.396 local terms energy: -150.905068 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -537.207416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.494126 (E_RNA) where: Base-Base interactions energy: -390.732 where: short stacking energy: -137.871 Base-Backbone interact. energy: -1.607 local terms energy: -146.154718 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.988 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: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -509.874501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.874501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132315 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -136.810 Base-Backbone interact. energy: 2.135 local terms energy: -137.656828 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -45.329 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -482.273311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.657169 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -126.629 Base-Backbone interact. energy: -1.105 local terms energy: -133.694860 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -387.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.012815 (E_RNA) where: Base-Base interactions energy: -273.817 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.576 local terms energy: -118.619848 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -397.553656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.586124 (E_RNA) where: Base-Base interactions energy: -278.599 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.463 local terms energy: -119.524307 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.607731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234758 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -163.098 Base-Backbone interact. energy: -1.606 local terms energy: -161.561261 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -572.692469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998619 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.494 local terms energy: -158.923071 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -561.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272341 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.691 local terms energy: -159.974264 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -535.185462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420040 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -144.752 Base-Backbone interact. energy: -3.459 local terms energy: -153.442336 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -556.451072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.451072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982343 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -147.882 Base-Backbone interact. energy: -1.650 local terms energy: -161.203072 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -534.436954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.436954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.968285 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -135.021 Base-Backbone interact. energy: -2.586 local terms energy: -140.596833 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -469.514022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.140900 (E_RNA) where: Base-Base interactions energy: -343.051 where: short stacking energy: -124.935 Base-Backbone interact. energy: 2.368 local terms energy: -129.458075 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -485.511798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.511798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.501662 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -124.736 Base-Backbone interact. energy: -1.061 local terms energy: -137.514204 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -401.649601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.649601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.766988 (E_RNA) where: Base-Base interactions energy: -270.761 where: short stacking energy: -115.144 Base-Backbone interact. energy: -1.385 local terms energy: -134.621607 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 5.117 (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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -413.353468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.353468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.108955 (E_RNA) where: Base-Base interactions energy: -292.775 where: short stacking energy: -123.151 Base-Backbone interact. energy: 0.542 local terms energy: -123.876420 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -26.334 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -592.242968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.530143 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.891 local terms energy: -160.825302 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.842 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -574.025774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398266 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.753 local terms energy: -152.788149 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -579.517625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096691 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -168.744 Base-Backbone interact. energy: -2.133 local terms energy: -160.545418 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -561.251854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193287 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.775 local terms energy: -157.897622 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.541 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -530.341804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291974 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -142.183 Base-Backbone interact. energy: -1.639 local terms energy: -143.731251 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -550.909732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638122 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.676 local terms energy: -148.961717 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -455.008149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.008149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.430797 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.363 local terms energy: -128.009924 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -24.467 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -489.946106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.946106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.067178 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.682 local terms energy: -138.350618 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -391.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586787 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -102.000 Base-Backbone interact. energy: -2.083 local terms energy: -115.076721 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -398.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.733895 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -102.004 Base-Backbone interact. energy: 2.488 local terms energy: -105.203447 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -577.062284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333974 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.476 local terms energy: -162.394947 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -583.437917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644146 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -164.569 Base-Backbone interact. energy: -1.087 local terms energy: -152.220371 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.080 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -571.953452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518989 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -153.378 Base-Backbone interact. energy: -1.223 local terms energy: -144.245044 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -537.435018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.435018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463970 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -140.002 Base-Backbone interact. energy: 0.555 local terms energy: -148.914742 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -526.569020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.569020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202960 (E_RNA) where: Base-Base interactions energy: -366.202 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.765 local terms energy: -161.236309 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.104 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -516.209849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.209849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.034274 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -138.376 Base-Backbone interact. energy: -0.942 local terms energy: -139.298444 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -486.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029723 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.657 local terms energy: -130.713298 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -38.740 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -435.442156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.442156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.090779 (E_RNA) where: Base-Base interactions energy: -290.014 where: short stacking energy: -111.765 Base-Backbone interact. energy: -1.543 local terms energy: -145.533942 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -398.317349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.317349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.776862 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -109.423 Base-Backbone interact. energy: 4.920 local terms energy: -133.951914 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -30.091 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -401.212701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.212701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.342819 (E_RNA) where: Base-Base interactions energy: -284.825 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.033 local terms energy: -120.484925 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -24.621 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -577.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097618 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.658 local terms energy: -159.396500 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -591.195082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120579 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -155.717 Base-Backbone interact. energy: -2.113 local terms energy: -167.938071 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -580.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013035 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.886 local terms energy: -161.711623 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.635 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -541.456047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.456047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703842 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -139.176 Base-Backbone interact. energy: -1.255 local terms energy: -145.667583 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -551.273214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335669 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -144.854 Base-Backbone interact. energy: -1.193 local terms energy: -156.187215 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -506.779491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685888 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -137.931 Base-Backbone interact. energy: -2.437 local terms energy: -139.194859 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -497.327556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992240 (E_RNA) where: Base-Base interactions energy: -362.242 where: short stacking energy: -140.100 Base-Backbone interact. energy: -1.142 local terms energy: -135.608915 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.390 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -421.217839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.217839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.109336 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -109.994 Base-Backbone interact. energy: -1.059 local terms energy: -112.921896 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -389.445829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.445829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.450617 (E_RNA) where: Base-Base interactions energy: -272.432 where: short stacking energy: -116.187 Base-Backbone interact. energy: -1.674 local terms energy: -123.344958 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -399.327343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.327343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256614 (E_RNA) where: Base-Base interactions energy: -282.896 where: short stacking energy: -107.956 Base-Backbone interact. energy: 0.877 local terms energy: -120.238085 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -29.541 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.519378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.519378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739859 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -162.902 Base-Backbone interact. energy: -1.059 local terms energy: -163.031945 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.094 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -566.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511985 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.374 local terms energy: -160.899632 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -583.619058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585752 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.372 local terms energy: -148.924783 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -558.574008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357789 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -147.861 Base-Backbone interact. energy: -3.097 local terms energy: -155.813493 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -555.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018601 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.954 local terms energy: -169.083418 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -524.446696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.446696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.402058 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -145.359 Base-Backbone interact. energy: 1.500 local terms energy: -145.229723 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -36.562 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -488.113309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.113309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577554 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.952 local terms energy: -120.384217 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -444.570915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.570915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.594199 (E_RNA) where: Base-Base interactions energy: -329.340 where: short stacking energy: -129.099 Base-Backbone interact. energy: -1.519 local terms energy: -114.735469 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -24.567 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -416.708886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.708886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.121300 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.641 local terms energy: -119.285271 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -28.603 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -359.320531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.320531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159531 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -96.060 Base-Backbone interact. energy: 2.821 local terms energy: -103.815147 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.114 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -591.519562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212840 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -164.644 Base-Backbone interact. energy: -1.232 local terms energy: -171.354482 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -572.944581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665984 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.732 local terms energy: -164.131455 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -577.220445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171592 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.587 local terms energy: -158.954477 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -569.174621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557774 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.967 local terms energy: -153.511408 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -559.532820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.532820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.271594 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.755 local terms energy: -156.903445 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.956 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -505.001684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.001684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.409939 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -128.972 Base-Backbone interact. energy: 1.194 local terms energy: -145.303604 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -506.393987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162004 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -139.275 Base-Backbone interact. energy: -2.590 local terms energy: -137.313212 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -42.255 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -430.427715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.427715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.161927 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.701 local terms energy: -144.339395 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -28.412 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -426.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.226860 (E_RNA) where: Base-Base interactions energy: -305.253 where: short stacking energy: -118.264 Base-Backbone interact. energy: -1.667 local terms energy: -121.307139 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -21.860 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: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -367.395672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.395672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585415 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -99.438 Base-Backbone interact. energy: 1.179 local terms energy: -119.824304 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -585.328089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633980 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.340 local terms energy: -170.443576 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -556.334247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.506195 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -151.041 Base-Backbone interact. energy: -2.492 local terms energy: -146.218910 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -577.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598040 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.614 local terms energy: -156.889747 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -543.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957729 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -147.681 Base-Backbone interact. energy: -1.287 local terms energy: -144.959726 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -542.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.160070 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.259 local terms energy: -143.061409 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -548.797534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144544 (E_RNA) where: Base-Base interactions energy: -395.485 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.391 local terms energy: -152.268511 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -445.532277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.532277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.528848 (E_RNA) where: Base-Base interactions energy: -317.189 where: short stacking energy: -120.559 Base-Backbone interact. energy: 0.942 local terms energy: -134.282481 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -450.265561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.265561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.527290 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -121.072 Base-Backbone interact. energy: -1.300 local terms energy: -119.548818 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -407.046397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.046397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.999830 (E_RNA) where: Base-Base interactions energy: -284.355 where: short stacking energy: -123.229 Base-Backbone interact. energy: 0.583 local terms energy: -130.228143 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -437.397350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.397350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474002 (E_RNA) where: Base-Base interactions energy: -317.639 where: short stacking energy: -118.032 Base-Backbone interact. energy: -1.743 local terms energy: -119.092546 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -27.123 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -588.793053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469486 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.699 local terms energy: -169.762369 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.710160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098542 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -149.937 Base-Backbone interact. energy: -1.068 local terms energy: -161.375320 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.796 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: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -557.145768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456756 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -148.475 Base-Backbone interact. energy: -1.079 local terms energy: -147.856317 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -552.580634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050895 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.913 local terms energy: -149.518747 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -44.607 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -528.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123997 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -146.172 Base-Backbone interact. energy: 0.481 local terms energy: -151.567040 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -540.126689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.821089 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.344 local terms energy: -152.515145 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -452.612168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.612168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.590009 (E_RNA) where: Base-Base interactions energy: -317.316 where: short stacking energy: -131.086 Base-Backbone interact. energy: 1.687 local terms energy: -138.961526 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -29.127 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: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -410.057907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.057907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.925417 (E_RNA) where: Base-Base interactions energy: -279.412 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.625 local terms energy: -135.888831 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 5.868 (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: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -447.518160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.518160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479872 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.535 local terms energy: -129.220459 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -428.200788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.200788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.367037 (E_RNA) where: Base-Base interactions energy: -304.964 where: short stacking energy: -117.495 Base-Backbone interact. energy: 3.932 local terms energy: -127.334524 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -597.794384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148026 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.229 local terms energy: -167.647887 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.952 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -589.412395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.412395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087642 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -160.478 Base-Backbone interact. energy: -1.007 local terms energy: -164.242617 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -546.180412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959081 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -138.104 Base-Backbone interact. energy: 0.253 local terms energy: -150.867879 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -43.712 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -548.812999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031930 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -148.912 Base-Backbone interact. energy: -1.949 local terms energy: -147.417774 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -548.406299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810195 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -145.172 Base-Backbone interact. energy: -1.044 local terms energy: -148.064904 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -42.794 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -525.266659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.777734 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -142.709 Base-Backbone interact. energy: 1.070 local terms energy: -142.678771 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -40.989 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -456.678549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.659568 (E_RNA) where: Base-Base interactions energy: -323.859 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.513 local terms energy: -133.288089 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -396.239436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.239436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.008133 (E_RNA) where: Base-Base interactions energy: -280.035 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.039 local terms energy: -123.934334 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 7.769 (S_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: 480 Temperature: 1.300000 Total energy: -457.155696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.155696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.282808 (E_RNA) where: Base-Base interactions energy: -340.391 where: short stacking energy: -118.764 Base-Backbone interact. energy: 1.812 local terms energy: -118.703740 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -433.239243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.239243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544891 (E_RNA) where: Base-Base interactions energy: -313.945 where: short stacking energy: -124.622 Base-Backbone interact. energy: -1.037 local terms energy: -118.563110 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -594.203032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122862 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.766 local terms energy: -163.272697 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -46.455 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -581.920235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.920235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514088 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -161.118 Base-Backbone interact. energy: -1.945 local terms energy: -162.908002 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -546.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891683 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -127.359 Base-Backbone interact. energy: -2.130 local terms energy: -152.523426 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -560.017686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406830 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -152.041 Base-Backbone interact. energy: -1.562 local terms energy: -151.583719 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -553.650810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116146 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -146.678 Base-Backbone interact. energy: -1.767 local terms energy: -148.382360 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -43.473 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -524.310138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.310138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644156 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -153.545 Base-Backbone interact. energy: -1.441 local terms energy: -134.410226 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -451.975282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.975282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.226904 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -123.397 Base-Backbone interact. energy: 9.348 local terms energy: -127.672395 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -24.141 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -467.963489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.963489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.508840 (E_RNA) where: Base-Base interactions energy: -325.030 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.435 local terms energy: -143.042938 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -381.345520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226266 (E_RNA) where: Base-Base interactions energy: -265.513 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.105 local terms energy: -122.608909 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -435.415875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.415875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.124508 (E_RNA) where: Base-Base interactions energy: -312.865 where: short stacking energy: -128.395 Base-Backbone interact. energy: 3.942 local terms energy: -127.201429 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -27.752 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -584.309876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481732 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -159.999 Base-Backbone interact. energy: -1.401 local terms energy: -169.718544 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -589.014625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822195 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.699 local terms energy: -161.739913 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -567.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474422 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -162.914 Base-Backbone interact. energy: -1.046 local terms energy: -153.662474 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -544.561923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.160886 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.839 local terms energy: -153.411456 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -525.251780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.882406 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.623 local terms energy: -136.094955 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -505.952921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.303115 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.924 local terms energy: -141.851519 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -488.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.426952 (E_RNA) where: Base-Base interactions energy: -331.789 where: short stacking energy: -131.859 Base-Backbone interact. energy: -1.184 local terms energy: -157.453918 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -43.254 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -435.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.335613 (E_RNA) where: Base-Base interactions energy: -310.174 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.397 local terms energy: -125.764918 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -421.578287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.578287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.785574 (E_RNA) where: Base-Base interactions energy: -306.784 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.456 local terms energy: -115.544833 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -386.788237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.496953 (E_RNA) where: Base-Base interactions energy: -271.596 where: short stacking energy: -102.615 Base-Backbone interact. energy: 0.008 local terms energy: -119.908418 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -597.853438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671737 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -157.665 Base-Backbone interact. energy: -2.882 local terms energy: -161.469295 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -45.187 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -584.558889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820333 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -164.448 Base-Backbone interact. energy: -1.377 local terms energy: -161.418895 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -573.557088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531139 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -158.572 Base-Backbone interact. energy: -1.271 local terms energy: -148.334268 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -551.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206790 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.626 local terms energy: -157.420971 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -43.008 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -530.138710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.138710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641349 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.237 local terms energy: -139.511651 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -549.695556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855313 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -152.471 Base-Backbone interact. energy: -1.721 local terms energy: -158.454492 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -495.874134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.874134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364679 (E_RNA) where: Base-Base interactions energy: -338.754 where: short stacking energy: -140.411 Base-Backbone interact. energy: -1.529 local terms energy: -156.081021 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -432.505712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.505712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.586406 (E_RNA) where: Base-Base interactions energy: -298.149 where: short stacking energy: -114.618 Base-Backbone interact. energy: 0.538 local terms energy: -137.975351 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -31.168 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: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -466.672650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.672650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.401057 (E_RNA) where: Base-Base interactions energy: -347.440 where: short stacking energy: -122.217 Base-Backbone interact. energy: 4.200 local terms energy: -124.161769 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -361.258811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.258811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989185 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -107.178 Base-Backbone interact. energy: 2.738 local terms energy: -102.376947 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 6.730 (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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -591.764827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974140 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -160.065 Base-Backbone interact. energy: -1.143 local terms energy: -168.594045 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -590.321956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607073 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.631 local terms energy: -160.873360 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -45.714 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -573.565515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737255 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -161.738 Base-Backbone interact. energy: -1.310 local terms energy: -151.194944 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -552.815651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039855 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.622 local terms energy: -152.508800 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -39.876 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -540.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260945 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -153.584 Base-Backbone interact. energy: 0.454 local terms energy: -150.388235 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -529.591894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827006 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -145.467 Base-Backbone interact. energy: 0.186 local terms energy: -142.211242 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -488.201743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.201743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896367 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -135.834 Base-Backbone interact. energy: 0.551 local terms energy: -149.356537 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -448.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.688666 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -122.839 Base-Backbone interact. energy: 0.470 local terms energy: -123.319915 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -458.823748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.928462 (E_RNA) where: Base-Base interactions energy: -324.764 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.731 local terms energy: -134.434021 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -31.659 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -366.661481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.661481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.934970 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -104.640 Base-Backbone interact. energy: -1.364 local terms energy: -106.949533 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -598.203998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197911 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -160.281 Base-Backbone interact. energy: -1.408 local terms energy: -165.240141 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -575.941868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157621 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -164.903 Base-Backbone interact. energy: -1.162 local terms energy: -159.572314 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -585.431933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580137 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -161.155 Base-Backbone interact. energy: 1.073 local terms energy: -159.913614 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -48.248 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: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -555.558023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315287 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -148.647 Base-Backbone interact. energy: -1.982 local terms energy: -154.346678 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -540.159560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709846 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.825 local terms energy: -143.267427 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -514.414086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.686102 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.035 local terms energy: -142.869766 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -486.075278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.075278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395407 (E_RNA) where: Base-Base interactions energy: -351.888 where: short stacking energy: -132.913 Base-Backbone interact. energy: -1.055 local terms energy: -133.452027 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -433.871923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.871923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.394829 (E_RNA) where: Base-Base interactions energy: -307.312 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.388 local terms energy: -128.694890 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -27.554 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -434.430906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.430906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.637812 (E_RNA) where: Base-Base interactions energy: -304.260 where: short stacking energy: -102.782 Base-Backbone interact. energy: 3.885 local terms energy: -136.262599 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -22.380 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -363.269453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.269453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048314 (E_RNA) where: Base-Base interactions energy: -263.456 where: short stacking energy: -102.953 Base-Backbone interact. energy: -1.977 local terms energy: -100.614739 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -24.949 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -599.926206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.926206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650644 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.985 local terms energy: -166.250841 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -584.744912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164756 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -163.062 Base-Backbone interact. energy: -1.971 local terms energy: -160.476924 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -575.202402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384292 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -151.929 Base-Backbone interact. energy: -1.634 local terms energy: -163.563418 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -575.745038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306940 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -155.377 Base-Backbone interact. energy: -2.500 local terms energy: -161.238992 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -545.779704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244499 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -145.501 Base-Backbone interact. energy: -4.611 local terms energy: -136.906258 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -45.841 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: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -531.176450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.176450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.784492 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -137.039 Base-Backbone interact. energy: -1.565 local terms energy: -147.525399 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -441.337047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.337047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.549548 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -120.390 Base-Backbone interact. energy: 0.978 local terms energy: -133.077769 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.139 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -468.463983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.463983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945293 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -126.733 Base-Backbone interact. energy: 0.899 local terms energy: -132.146911 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -363.659572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.025783 (E_RNA) where: Base-Base interactions energy: -260.210 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.104 local terms energy: -108.711962 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -423.052221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.052221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.496907 (E_RNA) where: Base-Base interactions energy: -311.783 where: short stacking energy: -114.466 Base-Backbone interact. energy: 1.328 local terms energy: -113.042581 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -595.091088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739829 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.915 local terms energy: -170.026367 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -577.143249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995693 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.737 local terms energy: -155.663607 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -577.216721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730358 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -161.641 Base-Backbone interact. energy: 0.051 local terms energy: -163.449121 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -561.116180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305360 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -151.096 Base-Backbone interact. energy: -1.955 local terms energy: -156.129279 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.806 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: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -519.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.812871 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -140.902 Base-Backbone interact. energy: -1.176 local terms energy: -146.206943 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -532.493064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.493064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.863876 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.922 local terms energy: -145.636211 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -449.676972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163364 (E_RNA) where: Base-Base interactions energy: -315.668 where: short stacking energy: -116.597 Base-Backbone interact. energy: 1.177 local terms energy: -137.672281 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -32.500 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -482.537362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.872074 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -122.447 Base-Backbone interact. energy: -1.196 local terms energy: -141.596046 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.693 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -363.767333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.767333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.142909 (E_RNA) where: Base-Base interactions energy: -253.089 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.606 local terms energy: -114.448677 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -400.684661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.052295 (E_RNA) where: Base-Base interactions energy: -296.776 where: short stacking energy: -112.423 Base-Backbone interact. energy: -2.292 local terms energy: -109.983484 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 8.368 (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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -591.571160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.800759 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -163.687 Base-Backbone interact. energy: -1.260 local terms energy: -162.489584 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -568.012181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522958 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.433 local terms energy: -161.504135 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -575.760793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323342 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -150.092 Base-Backbone interact. energy: -1.846 local terms energy: -156.370172 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -566.726270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462256 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.630 local terms energy: -162.716161 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -535.804169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.380476 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -145.672 Base-Backbone interact. energy: -2.274 local terms energy: -145.671450 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -521.196778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816966 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.911 local terms energy: -150.909481 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -487.176404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699807 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -121.398 Base-Backbone interact. energy: -3.159 local terms energy: -120.897268 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -439.757485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.757485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184989 (E_RNA) where: Base-Base interactions energy: -325.424 where: short stacking energy: -115.980 Base-Backbone interact. energy: 0.397 local terms energy: -115.157962 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -22.369 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -396.516584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321042 (E_RNA) where: Base-Base interactions energy: -277.479 where: short stacking energy: -110.803 Base-Backbone interact. energy: 0.223 local terms energy: -125.065922 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 5.804 (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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -358.190383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.190383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.467051 (E_RNA) where: Base-Base interactions energy: -256.509 where: short stacking energy: -99.900 Base-Backbone interact. energy: -1.121 local terms energy: -107.837069 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -580.997420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316871 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -158.020 Base-Backbone interact. energy: -1.343 local terms energy: -162.716235 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -587.987335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303670 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -160.077 Base-Backbone interact. energy: -1.050 local terms energy: -169.735632 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -563.564261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708401 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -149.074 Base-Backbone interact. energy: -1.293 local terms energy: -158.322033 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -576.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239817 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.936 local terms energy: -151.786008 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -541.057683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.935966 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -142.645 Base-Backbone interact. energy: -1.256 local terms energy: -147.350011 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -526.461119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.461119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743845 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -146.806 Base-Backbone interact. energy: -1.139 local terms energy: -133.967145 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.868 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -476.528314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404485 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -126.525 Base-Backbone interact. energy: -2.567 local terms energy: -129.060516 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.092 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -420.912787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.912787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.412508 (E_RNA) where: Base-Base interactions energy: -313.828 where: short stacking energy: -116.536 Base-Backbone interact. energy: 1.234 local terms energy: -109.818730 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -437.551080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.551080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.159209 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -116.429 Base-Backbone interact. energy: 2.584 local terms energy: -118.234531 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -355.803785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.803785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094761 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -97.726 Base-Backbone interact. energy: 0.562 local terms energy: -120.723379 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 7.291 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -592.883225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811667 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -150.612 Base-Backbone interact. energy: -1.013 local terms energy: -160.967054 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.928 (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: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -577.533267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.778817 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -153.819 Base-Backbone interact. energy: -1.619 local terms energy: -160.127251 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -575.060224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432480 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.325 local terms energy: -156.560091 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -562.283025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450955 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -160.199 Base-Backbone interact. energy: -2.033 local terms energy: -151.516794 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -538.100393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.600533 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.746 local terms energy: -150.318380 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -543.368066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486066 (E_RNA) where: Base-Base interactions energy: -389.668 where: short stacking energy: -150.107 Base-Backbone interact. energy: -2.054 local terms energy: -152.764192 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -478.514194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.514194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.815976 (E_RNA) where: Base-Base interactions energy: -337.005 where: short stacking energy: -135.796 Base-Backbone interact. energy: -1.184 local terms energy: -141.626623 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -440.972055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.972055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.217876 (E_RNA) where: Base-Base interactions energy: -304.615 where: short stacking energy: -113.211 Base-Backbone interact. energy: 2.328 local terms energy: -142.931336 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -399.223607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.223607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.594483 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.574 local terms energy: -120.682760 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -355.185654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.185654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.720637 (E_RNA) where: Base-Base interactions energy: -247.236 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.184 local terms energy: -118.300446 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -594.013815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591231 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -154.069 Base-Backbone interact. energy: -1.157 local terms energy: -160.256988 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.098 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: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -584.393235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823710 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -149.575 Base-Backbone interact. energy: -1.284 local terms energy: -164.920613 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -572.792567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977155 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.191 local terms energy: -157.761186 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.185 (S_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: -550.723447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230755 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.936 local terms energy: -159.032215 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -45.541 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -535.048748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353024 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -143.223 Base-Backbone interact. energy: -1.352 local terms energy: -143.854721 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.417 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: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -530.395222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.395222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.059617 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.855 local terms energy: -145.014830 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -495.498994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.337804 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -132.506 Base-Backbone interact. energy: 0.554 local terms energy: -145.766465 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -435.312349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.312349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.354246 (E_RNA) where: Base-Base interactions energy: -303.325 where: short stacking energy: -116.509 Base-Backbone interact. energy: -1.904 local terms energy: -131.125289 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -28.385 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -420.093254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.093254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.784303 (E_RNA) where: Base-Base interactions energy: -306.470 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.944 local terms energy: -113.370023 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -344.379348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.379348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.730496 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -96.648 Base-Backbone interact. energy: -1.155 local terms energy: -108.367291 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 10.351 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -601.051561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468917 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.463 local terms energy: -161.904729 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -584.745437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956636 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -156.180 Base-Backbone interact. energy: 1.955 local terms energy: -168.837057 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -559.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403035 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.856 local terms energy: -164.696562 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -557.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924821 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -153.335 Base-Backbone interact. energy: -1.322 local terms energy: -164.118850 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -546.096490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578461 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.485 local terms energy: -135.429499 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -534.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552028 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -153.769 Base-Backbone interact. energy: 1.823 local terms energy: -143.129508 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -44.037 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: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -480.640072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.640072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470564 (E_RNA) where: Base-Base interactions energy: -332.665 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.378 local terms energy: -149.428148 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -32.875 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -427.736189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.736189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.740711 (E_RNA) where: Base-Base interactions energy: -292.809 where: short stacking energy: -110.517 Base-Backbone interact. energy: 1.488 local terms energy: -137.419847 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -372.713722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.713722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.025808 (E_RNA) where: Base-Base interactions energy: -258.282 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.710 local terms energy: -118.033456 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -398.203363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.203363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.100383 (E_RNA) where: Base-Base interactions energy: -293.158 where: short stacking energy: -107.630 Base-Backbone interact. energy: 2.564 local terms energy: -108.506558 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -602.643406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562703 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.872 local terms energy: -163.734933 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -577.872927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258504 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -145.610 Base-Backbone interact. energy: 0.200 local terms energy: -156.960969 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -570.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.427837 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -152.517 Base-Backbone interact. energy: -1.789 local terms energy: -161.987727 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -554.182186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269127 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -157.360 Base-Backbone interact. energy: 0.547 local terms energy: -150.823290 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -567.811049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477622 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -157.800 Base-Backbone interact. energy: -1.667 local terms energy: -154.930083 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -519.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.985271 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.393 local terms energy: -152.302444 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -45.968 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -507.116082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.116082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529025 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.869 local terms energy: -129.492593 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.413 (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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -448.311456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.311456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.189475 (E_RNA) where: Base-Base interactions energy: -320.396 where: short stacking energy: -131.781 Base-Backbone interact. energy: 1.686 local terms energy: -131.479179 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -32.169 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -380.435939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.435939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587772 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.311 local terms energy: -121.452407 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -431.190251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.815334 (E_RNA) where: Base-Base interactions energy: -305.451 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.499 local terms energy: -125.865030 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -590.035058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338682 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.863 local terms energy: -159.326564 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -569.519663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699226 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.155 local terms energy: -162.244188 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -569.588941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438359 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.812 local terms energy: -151.750649 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.685 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: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -569.218581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341395 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.627 local terms energy: -164.241484 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -538.075944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903044 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.183 local terms energy: -146.354814 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.861 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -526.861932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024647 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.661 local terms energy: -133.786067 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -505.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.138426 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -141.634 Base-Backbone interact. energy: -1.418 local terms energy: -153.435733 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.591 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -451.602350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.602350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.319747 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.928 local terms energy: -132.112257 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -433.761372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.761372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.503685 (E_RNA) where: Base-Base interactions energy: -322.077 where: short stacking energy: -120.973 Base-Backbone interact. energy: 0.852 local terms energy: -113.278960 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -28.376 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -360.362776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.362776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709766 (E_RNA) where: Base-Base interactions energy: -252.880 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.158 local terms energy: -111.671911 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -602.485391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746479 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -156.231 Base-Backbone interact. energy: -1.248 local terms energy: -159.606520 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -570.366502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881006 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -153.803 Base-Backbone interact. energy: -1.028 local terms energy: -150.680338 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -555.405566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801006 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -155.816 Base-Backbone interact. energy: -1.381 local terms energy: -159.788667 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -565.135525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353482 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.699 local terms energy: -161.075475 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -538.552654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.552654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162948 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -148.455 Base-Backbone interact. energy: 0.276 local terms energy: -149.247234 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -46.676 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: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -501.196465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804070 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -135.331 Base-Backbone interact. energy: -2.095 local terms energy: -142.300013 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -519.621555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.790378 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -140.139 Base-Backbone interact. energy: 0.193 local terms energy: -150.985075 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -427.923676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.923676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.437209 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.256 local terms energy: -123.314723 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -428.678984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.678984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.059613 (E_RNA) where: Base-Base interactions energy: -302.012 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.634 local terms energy: -127.413142 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -25.704 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -349.954309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.954309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.021210 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -91.579 Base-Backbone interact. energy: -1.999 local terms energy: -104.946153 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -600.088250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358366 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.977 local terms energy: -162.569332 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -562.283519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594563 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -150.546 Base-Backbone interact. energy: -1.284 local terms energy: -149.671060 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -574.842672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510918 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.888 local terms energy: -157.806601 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -553.810657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.810657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590758 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -137.962 Base-Backbone interact. energy: -1.320 local terms energy: -154.307680 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -543.617237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410417 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -162.777 Base-Backbone interact. energy: -1.437 local terms energy: -148.265662 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -504.278596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.278596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903281 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -129.549 Base-Backbone interact. energy: -1.941 local terms energy: -156.271433 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -39.068 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -540.417732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592172 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -153.235 Base-Backbone interact. energy: 1.235 local terms energy: -145.355477 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -420.492435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.492435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.885758 (E_RNA) where: Base-Base interactions energy: -304.690 where: short stacking energy: -118.813 Base-Backbone interact. energy: 1.322 local terms energy: -118.517600 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -418.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.152958 (E_RNA) where: Base-Base interactions energy: -295.678 where: short stacking energy: -109.689 Base-Backbone interact. energy: 0.824 local terms energy: -125.299454 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -26.792 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: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -376.304552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.304552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.546769 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.959 local terms energy: -136.143738 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/1YMO-6bb33f10_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -598.415633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950438 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -154.977 Base-Backbone interact. energy: -1.018 local terms energy: -162.237692 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -577.601316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140320 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -156.245 Base-Backbone interact. energy: -1.725 local terms energy: -154.798548 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -558.735181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149984 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -146.723 Base-Backbone interact. energy: -2.628 local terms energy: -147.089476 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -558.096607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382341 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.558 local terms energy: -151.635913 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -562.443231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218420 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.827 local terms energy: -158.456529 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -555.218930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242881 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -147.505 Base-Backbone interact. energy: -1.853 local terms energy: -157.605544 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -508.970607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.970607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105442 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.502 local terms energy: -147.974126 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -414.982152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.982152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220468 (E_RNA) where: Base-Base interactions energy: -302.162 where: short stacking energy: -120.046 Base-Backbone interact. energy: 3.634 local terms energy: -119.692189 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -29.991 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -421.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.046650 (E_RNA) where: Base-Base interactions energy: -294.096 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.263 local terms energy: -128.688253 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -29.863 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -382.936499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.936499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817091 (E_RNA) where: Base-Base interactions energy: -275.381 where: short stacking energy: -122.274 Base-Backbone interact. energy: 1.896 local terms energy: -115.331963 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)